Molecule SMILES: CC1(O)C2C3C=CC2C13
Rotational constants A, B, C (GHz): 3.90151, 1.47447, 1.23708
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1036.8003
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -385.832772
Internal energy at 298.15 K (Hartree): -385.825264
Enthalpy at 298.15 K (Hartree): -385.82432
Free energy at 298.15 K (Hartree): -385.86401
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1877.059514083
Atomization energy at 298.15 K (kcal/mol): -1889.235698719
Atomization enthalpy at 298.15 K (kcal/mol): -1899.904606737
Atomization free energy at 298.15 K (kcal/mol): -1747.406742048