Molecule SMILES: OCCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.1667, 0.97798, 0.82059
Dipole moment mu (Debye): 2.7825
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1388.8536
Zero-point vibrational energy (Hartree): 0.146714
Internal energy at 0 K (Hartree): -439.044649
Internal energy at 298.15 K (Hartree): -439.035818
Enthalpy at 298.15 K (Hartree): -439.034874
Free energy at 298.15 K (Hartree): -439.079047
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1724.734214369
Atomization energy at 298.15 K (kcal/mol): -1735.1903968361
Atomization enthalpy at 298.15 K (kcal/mol): -1745.266308849
Atomization free energy at 298.15 K (kcal/mol): -1603.185721069