Molecule SMILES: O=CCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.47355, 0.95289, 0.81419
Dipole moment mu (Debye): 3.3345
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1374.3846
Zero-point vibrational energy (Hartree): 0.133377
Internal energy at 0 K (Hartree): -458.920126
Internal energy at 298.15 K (Hartree): -458.91137
Enthalpy at 298.15 K (Hartree): -458.910426
Free energy at 298.15 K (Hartree): -458.954976
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1658.8658496571
Atomization energy at 298.15 K (kcal/mol): -1668.480542555
Atomization enthalpy at 298.15 K (kcal/mol): -1677.963458563
Atomization free energy at 298.15 K (kcal/mol): -1544.338554558