Molecule SMILES: CC12OC1C=CC21CC1
Rotational constants A, B, C (GHz): 2.45435, 1.89752, 1.33124
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1013.9646
Zero-point vibrational energy (Hartree): 0.159174
Internal energy at 0 K (Hartree): -385.870655
Internal energy at 298.15 K (Hartree): -385.862813
Enthalpy at 298.15 K (Hartree): -385.861869
Free energy at 298.15 K (Hartree): -385.902447
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1900.83143753
Atomization energy at 298.15 K (kcal/mol): -1912.79803416
Atomization enthalpy at 298.15 K (kcal/mol): -1923.466942178
Atomization free energy at 298.15 K (kcal/mol): -1771.526305481