Molecule SMILES: CC1OCC(=O)C1CO
Rotational constants A, B, C (GHz): 2.37801, 1.4461, 1.03442
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1179.2658
Zero-point vibrational energy (Hartree): 0.158702
Internal energy at 0 K (Hartree): -460.182364
Internal energy at 298.15 K (Hartree): -460.173502
Enthalpy at 298.15 K (Hartree): -460.172558
Free energy at 298.15 K (Hartree): -460.215998
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1823.0799348851
Atomization energy at 298.15 K (kcal/mol): -1834.405217317
Atomization enthalpy at 298.15 K (kcal/mol): -1845.074125335
Atomization free energy at 298.15 K (kcal/mol): -1694.4186270701