Molecule SMILES: CC12OC1C=CC2(C)C
Rotational constants A, B, C (GHz): 2.11747, 1.86945, 1.44138
Dipole moment mu (Debye): 1.7798
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1046.7556
Zero-point vibrational energy (Hartree): 0.180985
Internal energy at 0 K (Hartree): -387.092552
Internal energy at 298.15 K (Hartree): -387.083572
Enthalpy at 298.15 K (Hartree): -387.082627
Free energy at 298.15 K (Hartree): -387.125205
Heat capacity at 298.15 K (cal/mol K): 35.635
Atomization energy at 0 K (kcal/mol): -2039.7311821891
Atomization energy at 298.15 K (kcal/mol): -2052.760779065
Atomization enthalpy at 298.15 K (kcal/mol): -2064.615051584
Atomization free energy at 298.15 K (kcal/mol): -1897.595373617