Molecule SMILES: CCC1CC1C(C)O
Rotational constants A, B, C (GHz): 3.96756, 1.13627, 1.02683
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1268.5457
Zero-point vibrational energy (Hartree): 0.198991
Internal energy at 0 K (Hartree): -350.197849
Internal energy at 298.15 K (Hartree): -350.1882
Enthalpy at 298.15 K (Hartree): -350.187255
Free energy at 298.15 K (Hartree): -350.232347
Heat capacity at 298.15 K (cal/mol K): 35.803
Atomization energy at 0 K (kcal/mol): -2009.3114283961
Atomization energy at 298.15 K (kcal/mol): -2022.8091469861
Atomization enthalpy at 298.15 K (kcal/mol): -2035.257043019
Atomization free energy at 298.15 K (kcal/mol): -1864.0895305621