Molecule SMILES: OCC1CN=C(O1)C=O
Rotational constants A, B, C (GHz): 3.57325, 0.99452, 0.82632
Dipole moment mu (Debye): 2.508
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1337.0005
Zero-point vibrational energy (Hartree): 0.123606
Internal energy at 0 K (Hartree): -475.03204
Internal energy at 298.15 K (Hartree): -475.023433
Enthalpy at 298.15 K (Hartree): -475.022489
Free energy at 298.15 K (Hartree): -475.06637
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1580.488720539
Atomization energy at 298.15 K (kcal/mol): -1589.3077320251
Atomization enthalpy at 298.15 K (kcal/mol): -1598.1976520281
Atomization free energy at 298.15 K (kcal/mol): -1472.0124947271