Molecule SMILES: CC12CC1C(CO)=CC2
Rotational constants A, B, C (GHz): 3.84501, 1.02031, 0.91227
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1357.4489
Zero-point vibrational energy (Hartree): 0.182166
Internal energy at 0 K (Hartree): -387.090112
Internal energy at 298.15 K (Hartree): -387.080993
Enthalpy at 298.15 K (Hartree): -387.080048
Free energy at 298.15 K (Hartree): -387.123752
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -2038.200060229
Atomization energy at 298.15 K (kcal/mol): -2051.1424333541
Atomization enthalpy at 298.15 K (kcal/mol): -2062.996705873
Atomization free energy at 298.15 K (kcal/mol): -1896.6836030401