Molecule SMILES: OCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.17855, 2.06452, 1.43191
Dipole moment mu (Debye): 2.1262
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 859.521
Zero-point vibrational energy (Hartree): 0.118564
Internal energy at 0 K (Hartree): -399.761562
Internal energy at 298.15 K (Hartree): -399.754196
Enthalpy at 298.15 K (Hartree): -399.753252
Free energy at 298.15 K (Hartree): -399.793564
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1451.2852449481
Atomization energy at 298.15 K (kcal/mol): -1459.994442359
Atomization enthalpy at 298.15 K (kcal/mol): -1468.291993866
Atomization free energy at 298.15 K (kcal/mol): -1350.731320261