Molecule SMILES: CC(C)CC1CC(O)C1
Rotational constants A, B, C (GHz): 3.92425, 0.7109, 0.64771
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1829.6077
Zero-point vibrational energy (Hartree): 0.227467
Internal energy at 0 K (Hartree): -389.488952
Internal energy at 298.15 K (Hartree): -389.478288
Enthalpy at 298.15 K (Hartree): -389.477344
Free energy at 298.15 K (Hartree): -389.525226
Heat capacity at 298.15 K (cal/mol K): 39.954
Atomization energy at 0 K (kcal/mol): -2287.790509961
Atomization energy at 298.15 K (kcal/mol): -2303.3175926571
Atomization enthalpy at 298.15 K (kcal/mol): -2317.544476705
Atomization free energy at 298.15 K (kcal/mol): -2121.184987934