Molecule SMILES: [NH3+]C1C2OCC12C([O-])=O
Rotational constants A, B, C (GHz): 2.91668, 1.36354, 1.11592
Dipole moment mu (Debye): 13.4843
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1084.2963
Zero-point vibrational energy (Hartree): 0.12479
Internal energy at 0 K (Hartree): -474.932105
Internal energy at 298.15 K (Hartree): -474.924089
Enthalpy at 298.15 K (Hartree): -474.923144
Free energy at 298.15 K (Hartree): -474.965105
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1517.7786086241
Atomization energy at 298.15 K (kcal/mol): -1526.9684779291
Atomization enthalpy at 298.15 K (kcal/mol): -1535.8577704231
Atomization free energy at 298.15 K (kcal/mol): -1408.4677958421