Molecule SMILES: C1CC1C1COCO1
Rotational constants A, B, C (GHz): 5.33566, 1.31418, 1.12949
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1063.587
Zero-point vibrational energy (Hartree): 0.155034
Internal energy at 0 K (Hartree): -384.922225
Internal energy at 298.15 K (Hartree): -384.914708
Enthalpy at 298.15 K (Hartree): -384.913763
Free energy at 298.15 K (Hartree): -384.954858
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1700.3642748451
Atomization energy at 298.15 K (kcal/mol): -1711.6450041381
Atomization enthalpy at 298.15 K (kcal/mol): -1721.720916151
Atomization free energy at 298.15 K (kcal/mol): -1580.4579725981