Molecule SMILES: C[NH+](CC([O-])=O)C1CC1
Rotational constants A, B, C (GHz): 3.15388, 0.9426, 0.87749
Dipole moment mu (Debye): 5.1239
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1401.4374
Zero-point vibrational energy (Hartree): 0.170192
Internal energy at 0 K (Hartree): -440.294407
Internal energy at 298.15 K (Hartree): -440.285035
Enthalpy at 298.15 K (Hartree): -440.28409
Free energy at 298.15 K (Hartree): -440.329222
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1881.116987277
Atomization energy at 298.15 K (kcal/mol): -1893.010792863
Atomization enthalpy at 298.15 K (kcal/mol): -1904.272069377
Atomization free energy at 298.15 K (kcal/mol): -1746.459203458