Molecule SMILES: CC1=C2CCC2CC1=O
Rotational constants A, B, C (GHz): 2.7694, 1.51634, 1.0438
Dipole moment mu (Debye): 3.7283
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1158.3951
Zero-point vibrational energy (Hartree): 0.159613
Internal energy at 0 K (Hartree): -385.913781
Internal energy at 298.15 K (Hartree): -385.905441
Enthalpy at 298.15 K (Hartree): -385.904497
Free energy at 298.15 K (Hartree): -385.947061
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1927.893390664
Atomization energy at 298.15 K (kcal/mol): -1939.5474878121
Atomization enthalpy at 298.15 K (kcal/mol): -1950.21639583
Atomization free energy at 298.15 K (kcal/mol): -1799.5219920071