Molecule SMILES: CC1CCC=CCC1O
Rotational constants A, B, C (GHz): 2.25253, 1.52712, 1.10859
Dipole moment mu (Debye): 1.6651
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1207.5862
Zero-point vibrational energy (Hartree): 0.207255
Internal energy at 0 K (Hartree): -388.307801
Internal energy at 298.15 K (Hartree): -388.298674
Enthalpy at 298.15 K (Hartree): -388.29773
Free energy at 298.15 K (Hartree): -388.341093
Heat capacity at 298.15 K (cal/mol K): 36.082
Atomization energy at 0 K (kcal/mol): -2174.459247016
Atomization energy at 298.15 K (kcal/mol): -2189.1737055571
Atomization enthalpy at 298.15 K (kcal/mol): -2202.214597595
Atomization free energy at 298.15 K (kcal/mol): -2019.3534549231