Molecule SMILES: CC12C3CC=C1CC23O
Rotational constants A, B, C (GHz): 2.40182, 1.73156, 1.55721
Dipole moment mu (Debye): 1.5376
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 987.7195
Zero-point vibrational energy (Hartree): 0.158536
Internal energy at 0 K (Hartree): -385.791319
Internal energy at 298.15 K (Hartree): -385.78325
Enthalpy at 298.15 K (Hartree): -385.782306
Free energy at 298.15 K (Hartree): -385.823206
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1851.0473835061
Atomization energy at 298.15 K (kcal/mol): -1862.8715355931
Atomization enthalpy at 298.15 K (kcal/mol): -1873.540443611
Atomization free energy at 298.15 K (kcal/mol): -1721.8018648121