Molecule SMILES: CC1C2(O)C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.3827, 1.63838, 1.33002
Dipole moment mu (Debye): 1.1137
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1083.3791
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -387.046
Internal energy at 298.15 K (Hartree): -387.037172
Enthalpy at 298.15 K (Hartree): -387.036228
Free energy at 298.15 K (Hartree): -387.078585
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -2010.519383221
Atomization energy at 298.15 K (kcal/mol): -2023.644361465
Atomization enthalpy at 298.15 K (kcal/mol): -2035.499261493
Atomization free energy at 298.15 K (kcal/mol): -1868.340904037