Molecule SMILES: OC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 4.76274, 1.27367, 1.22377
Dipole moment mu (Debye): 3.0703
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1038.0071
Zero-point vibrational energy (Hartree): 0.153601
Internal energy at 0 K (Hartree): -384.89966
Internal energy at 298.15 K (Hartree): -384.891874
Enthalpy at 298.15 K (Hartree): -384.890929
Free energy at 298.15 K (Hartree): -384.932021
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1686.20453426
Atomization energy at 298.15 K (kcal/mol): -1697.316463632
Atomization enthalpy at 298.15 K (kcal/mol): -1707.392375645
Atomization free energy at 298.15 K (kcal/mol): -1566.127549565