Molecule SMILES: CC1CC2(O)C3CC1C23
Rotational constants A, B, C (GHz): 2.90374, 1.54922, 1.22975
Dipole moment mu (Debye): 1.1259
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1088.198
Zero-point vibrational energy (Hartree): 0.183832
Internal energy at 0 K (Hartree): -387.071559
Internal energy at 298.15 K (Hartree): -387.063623
Enthalpy at 298.15 K (Hartree): -387.062679
Free energy at 298.15 K (Hartree): -387.103311
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -2026.557885752
Atomization energy at 298.15 K (kcal/mol): -2040.2426020241
Atomization enthalpy at 298.15 K (kcal/mol): -2052.097502052
Atomization free energy at 298.15 K (kcal/mol): -1883.8566915711