Molecule SMILES: CCC12OC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.91745, 1.25729, 1.04178
Dipole moment mu (Debye): 3.2625
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1212.1107
Zero-point vibrational energy (Hartree): 0.156791
Internal energy at 0 K (Hartree): -423.013631
Internal energy at 298.15 K (Hartree): -423.004374
Enthalpy at 298.15 K (Hartree): -423.00343
Free energy at 298.15 K (Hartree): -423.047829
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1853.874311551
Atomization energy at 298.15 K (kcal/mol): -1864.952355437
Atomization enthalpy at 298.15 K (kcal/mol): -1875.621263455
Atomization free energy at 298.15 K (kcal/mol): -1725.822942484