Molecule SMILES: CC1C2C(O)C2C11CO1
Rotational constants A, B, C (GHz): 2.31303, 1.59294, 1.3757
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1046.9621
Zero-point vibrational energy (Hartree): 0.157976
Internal energy at 0 K (Hartree): -422.96702
Internal energy at 298.15 K (Hartree): -422.958487
Enthalpy at 298.15 K (Hartree): -422.957543
Free energy at 298.15 K (Hartree): -422.999743
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1824.6254895521
Atomization energy at 298.15 K (kcal/mol): -1836.157849954
Atomization enthalpy at 298.15 K (kcal/mol): -1846.826757972
Atomization free energy at 298.15 K (kcal/mol): -1695.6485447101