Molecule SMILES: CC1=C2CC3(O)C(C1)C23
Rotational constants A, B, C (GHz): 3.3644, 1.46191, 1.23627
Dipole moment mu (Debye): 1.9594
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1062.7493
Zero-point vibrational energy (Hartree): 0.158409
Internal energy at 0 K (Hartree): -385.793172
Internal energy at 298.15 K (Hartree): -385.785215
Enthalpy at 298.15 K (Hartree): -385.78427
Free energy at 298.15 K (Hartree): -385.825028
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1852.2101576831
Atomization energy at 298.15 K (kcal/mol): -1864.1045907781
Atomization enthalpy at 298.15 K (kcal/mol): -1874.772871287
Atomization free energy at 298.15 K (kcal/mol): -1722.94518621