Molecule SMILES: CC1CC(C)C1CCO
Rotational constants A, B, C (GHz): 2.42397, 0.956, 0.81635
Dipole moment mu (Debye): 1.388
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1557.8782
Zero-point vibrational energy (Hartree): 0.227875
Internal energy at 0 K (Hartree): -389.481195
Internal energy at 298.15 K (Hartree): -389.470428
Enthalpy at 298.15 K (Hartree): -389.469484
Free energy at 298.15 K (Hartree): -389.517089
Heat capacity at 298.15 K (cal/mol K): 39.902
Atomization energy at 0 K (kcal/mol): -2282.9229226481
Atomization energy at 298.15 K (kcal/mol): -2298.3853719171
Atomization enthalpy at 298.15 K (kcal/mol): -2312.612255965
Atomization free energy at 298.15 K (kcal/mol): -2116.0789472011