Molecule SMILES: OC(CC=O)C1CCO1
Rotational constants A, B, C (GHz): 3.969, 0.82362, 0.72489
Dipole moment mu (Debye): 3.2773
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1538.2365
Zero-point vibrational energy (Hartree): 0.156816
Internal energy at 0 K (Hartree): -460.145894
Internal energy at 298.15 K (Hartree): -460.136159
Enthalpy at 298.15 K (Hartree): -460.135215
Free energy at 298.15 K (Hartree): -460.181972
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1800.1946816551
Atomization energy at 298.15 K (kcal/mol): -1810.97214873
Atomization enthalpy at 298.15 K (kcal/mol): -1821.641056748
Atomization free energy at 298.15 K (kcal/mol): -1673.067005836