Molecule SMILES: CC1C2C3(C)CC1C23O
Rotational constants A, B, C (GHz): 2.49903, 1.51451, 1.2677
Dipole moment mu (Debye): 1.2095
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1123.0646
Zero-point vibrational energy (Hartree): 0.181795
Internal energy at 0 K (Hartree): -387.043361
Internal energy at 298.15 K (Hartree): -387.034522
Enthalpy at 298.15 K (Hartree): -387.033578
Free energy at 298.15 K (Hartree): -387.076107
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -2008.8633869701
Atomization energy at 298.15 K (kcal/mol): -2021.9814626151
Atomization enthalpy at 298.15 K (kcal/mol): -2033.836362643
Atomization free energy at 298.15 K (kcal/mol): -1866.7859367351