Molecule SMILES: OCC12CCN1C2C=O
Rotational constants A, B, C (GHz): 2.58668, 1.33032, 1.12323
Dipole moment mu (Debye): 1.6848
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1142.7202
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -439.034421
Internal energy at 298.15 K (Hartree): -439.025564
Enthalpy at 298.15 K (Hartree): -439.024619
Free energy at 298.15 K (Hartree): -439.068499
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1718.3160523171
Atomization energy at 298.15 K (kcal/mol): -1728.75591955
Atomization enthalpy at 298.15 K (kcal/mol): -1738.831204054
Atomization free energy at 298.15 K (kcal/mol): -1596.5667561371