Molecule SMILES: CC1CC2CC1C(C)O2
Rotational constants A, B, C (GHz): 2.41995, 1.60501, 1.30533
Dipole moment mu (Debye): 1.522
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1121.5714
Zero-point vibrational energy (Hartree): 0.208237
Internal energy at 0 K (Hartree): -388.316361
Internal energy at 298.15 K (Hartree): -388.308109
Enthalpy at 298.15 K (Hartree): -388.307165
Free energy at 298.15 K (Hartree): -388.348623
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -2179.830724056
Atomization energy at 298.15 K (kcal/mol): -2195.0942529721
Atomization enthalpy at 298.15 K (kcal/mol): -2208.13514501
Atomization free energy at 298.15 K (kcal/mol): -2024.078597693