Molecule SMILES: OCCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.1514, 0.64747, 0.61918
Dipole moment mu (Debye): 1.8077
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1758.4433
Zero-point vibrational energy (Hartree): 0.156787
Internal energy at 0 K (Hartree): -460.14407
Internal energy at 298.15 K (Hartree): -460.13426
Enthalpy at 298.15 K (Hartree): -460.133316
Free energy at 298.15 K (Hartree): -460.180534
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1799.0501052391
Atomization energy at 298.15 K (kcal/mol): -1809.7805091391
Atomization enthalpy at 298.15 K (kcal/mol): -1820.449417157
Atomization free energy at 298.15 K (kcal/mol): -1672.1646478941