Molecule SMILES: [NH3+]C1CC1(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.1071, 1.51939, 1.03738
Dipole moment mu (Debye): 14.4696
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1166.6976
Zero-point vibrational energy (Hartree): 0.147362
Internal energy at 0 K (Hartree): -476.167185
Internal energy at 298.15 K (Hartree): -476.158114
Enthalpy at 298.15 K (Hartree): -476.157169
Free energy at 298.15 K (Hartree): -476.201227
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1664.9508044301
Atomization energy at 298.15 K (kcal/mol): -1675.2557572281
Atomization enthalpy at 298.15 K (kcal/mol): -1685.3310417321
Atomization free energy at 298.15 K (kcal/mol): -1542.9228942541