Molecule SMILES: CC12CC1(O)C=CCO2
Rotational constants A, B, C (GHz): 2.41679, 1.83363, 1.27455
Dipole moment mu (Debye): 2.1002
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1036.0461
Zero-point vibrational energy (Hartree): 0.158142
Internal energy at 0 K (Hartree): -423.01141
Internal energy at 298.15 K (Hartree): -423.002926
Enthalpy at 298.15 K (Hartree): -423.001982
Free energy at 298.15 K (Hartree): -423.043723
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1852.4806140621
Atomization energy at 298.15 K (kcal/mol): -1864.043722405
Atomization enthalpy at 298.15 K (kcal/mol): -1874.712630423
Atomization free energy at 298.15 K (kcal/mol): -1723.24639053