Molecule SMILES: CC1OCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.01536, 2.11414, 1.41123
Dipole moment mu (Debye): 3.0161
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.1346
Electronic spatial extent r2 (Bohr^2): 860.2979
Zero-point vibrational energy (Hartree): 0.10545
Internal energy at 0 K (Hartree): -419.697343
Internal energy at 298.15 K (Hartree): -419.689753
Enthalpy at 298.15 K (Hartree): -419.688808
Free energy at 298.15 K (Hartree): -419.729793
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1423.2581829721
Atomization energy at 298.15 K (kcal/mol): -1430.938265623
Atomization enthalpy at 298.15 K (kcal/mol): -1438.642193616
Atomization free energy at 298.15 K (kcal/mol): -1329.72294645