Molecule SMILES: CC(C)C1CC1CCO
Rotational constants A, B, C (GHz): 2.41018, 0.86566, 0.70996
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1711.7786
Zero-point vibrational energy (Hartree): 0.227156
Internal energy at 0 K (Hartree): -389.480705
Internal energy at 298.15 K (Hartree): -389.469588
Enthalpy at 298.15 K (Hartree): -389.468644
Free energy at 298.15 K (Hartree): -389.517372
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2282.6154432381
Atomization energy at 298.15 K (kcal/mol): -2297.8582643571
Atomization enthalpy at 298.15 K (kcal/mol): -2312.085148405
Atomization free energy at 298.15 K (kcal/mol): -2116.2565322481