Molecule SMILES: CC1=CC(=O)O[C-]1C[NH3+]
Rotational constants A, B, C (GHz): 1.91477, 1.19948, 0.74376
Dipole moment mu (Debye): 3.2918
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1521.7379
Zero-point vibrational energy (Hartree): 0.14338
Internal energy at 0 K (Hartree): -439.135943
Internal energy at 298.15 K (Hartree): -439.124796
Enthalpy at 298.15 K (Hartree): -439.123852
Free energy at 298.15 K (Hartree): -439.173378
Heat capacity at 298.15 K (cal/mol K): 37.939
Atomization energy at 0 K (kcal/mol): -1782.0220210151
Atomization energy at 298.15 K (kcal/mol): -1791.0248926381
Atomization enthalpy at 298.15 K (kcal/mol): -1801.1008046511
Atomization free energy at 298.15 K (kcal/mol): -1662.3792725481