Molecule SMILES: CC1(O)CC(CCO)C1
Rotational constants A, B, C (GHz): 3.76537, 0.73066, 0.70756
Dipole moment mu (Debye): 0.1419
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1692.5357
Zero-point vibrational energy (Hartree): 0.203606
Internal energy at 0 K (Hartree): -425.414564
Internal energy at 298.15 K (Hartree): -425.404062
Enthalpy at 298.15 K (Hartree): -425.403117
Free energy at 298.15 K (Hartree): -425.450328
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -2104.7781376201
Atomization energy at 298.15 K (kcal/mol): -2118.6291437771
Atomization enthalpy at 298.15 K (kcal/mol): -2131.669408306
Atomization free energy at 298.15 K (kcal/mol): -1950.9675241031