Molecule SMILES: [NH3+]C1CC2(OC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.96956, 1.16503, 0.9989
Dipole moment mu (Debye): 16.9659
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1156.3311
Zero-point vibrational energy (Hartree): 0.123727
Internal energy at 0 K (Hartree): -474.932115
Internal energy at 298.15 K (Hartree): -474.924014
Enthalpy at 298.15 K (Hartree): -474.923069
Free energy at 298.15 K (Hartree): -474.965468
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1517.7848837141
Atomization energy at 298.15 K (kcal/mol): -1526.9214147541
Atomization enthalpy at 298.15 K (kcal/mol): -1535.8107072481
Atomization free energy at 298.15 K (kcal/mol): -1408.695581609