Molecule SMILES: CC1C2C(C)C=CC12O
Rotational constants A, B, C (GHz): 2.38989, 1.50582, 1.25726
Dipole moment mu (Debye): 1.2812
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1128.5694
Zero-point vibrational energy (Hartree): 0.181919
Internal energy at 0 K (Hartree): -387.085753
Internal energy at 298.15 K (Hartree): -387.076692
Enthalpy at 298.15 K (Hartree): -387.075748
Free energy at 298.15 K (Hartree): -387.118645
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -2035.4647484981
Atomization energy at 298.15 K (kcal/mol): -2048.4435171451
Atomization enthalpy at 298.15 K (kcal/mol): -2060.298417173
Atomization free energy at 298.15 K (kcal/mol): -1893.4789145771