Molecule SMILES: CC1=CC2(CN2)C(O)C1
Rotational constants A, B, C (GHz): 2.80621, 1.34775, 1.0094
Dipole moment mu (Debye): 3.0202
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1224.501
Zero-point vibrational energy (Hartree): 0.171387
Internal energy at 0 K (Hartree): -403.143403
Internal energy at 298.15 K (Hartree): -403.134781
Enthalpy at 298.15 K (Hartree): -403.133836
Free energy at 298.15 K (Hartree): -403.176485
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1923.036471004
Atomization energy at 298.15 K (kcal/mol): -1935.401535849
Atomization enthalpy at 298.15 K (kcal/mol): -1946.662812363
Atomization free energy at 298.15 K (kcal/mol): -1787.5472377601