Molecule SMILES: OCCC1C2N1CC2=O
Rotational constants A, B, C (GHz): 3.42952, 0.90975, 0.85151
Dipole moment mu (Debye): 3.2907
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1388.9785
Zero-point vibrational energy (Hartree): 0.146687
Internal energy at 0 K (Hartree): -439.042636
Internal energy at 298.15 K (Hartree): -439.033912
Enthalpy at 298.15 K (Hartree): -439.032968
Free energy at 298.15 K (Hartree): -439.076851
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1723.4710387521
Atomization energy at 298.15 K (kcal/mol): -1733.994364682
Atomization enthalpy at 298.15 K (kcal/mol): -1744.070276695
Atomization free energy at 298.15 K (kcal/mol): -1601.807711305