Molecule SMILES: OC1C2CCC12C=O
Rotational constants A, B, C (GHz): 3.47419, 1.69977, 1.43606
Dipole moment mu (Debye): 4.1137
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 900.6514
Zero-point vibrational energy (Hartree): 0.129892
Internal energy at 0 K (Hartree): -383.718147
Internal energy at 298.15 K (Hartree): -383.710591
Enthalpy at 298.15 K (Hartree): -383.709647
Free energy at 298.15 K (Hartree): -383.749901
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1572.646113057
Atomization energy at 298.15 K (kcal/mol): -1582.125264011
Atomization enthalpy at 298.15 K (kcal/mol): -1591.015811523
Atomization free energy at 298.15 K (kcal/mol): -1465.5591921711