Molecule SMILES: CC1OCC(C=O)C1C
Rotational constants A, B, C (GHz): 2.30418, 1.36193, 1.09474
Dipole moment mu (Debye): 1.7434
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1203.0121
Zero-point vibrational energy (Hartree): 0.181473
Internal energy at 0 K (Hartree): -424.244114
Internal energy at 298.15 K (Hartree): -424.234595
Enthalpy at 298.15 K (Hartree): -424.233651
Free energy at 298.15 K (Hartree): -424.278905
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1998.1618484841
Atomization energy at 298.15 K (kcal/mol): -2010.8525905001
Atomization enthalpy at 298.15 K (kcal/mol): -2022.707490528
Atomization free energy at 298.15 K (kcal/mol): -1857.1116304821