Molecule SMILES: OCC1N=CNCC1=O
Rotational constants A, B, C (GHz): 2.56169, 1.44143, 0.95325
Dipole moment mu (Debye): 5.5002
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1182.272
Zero-point vibrational energy (Hartree): 0.137024
Internal energy at 0 K (Hartree): -455.163484
Internal energy at 298.15 K (Hartree): -455.154954
Enthalpy at 298.15 K (Hartree): -455.15401
Free energy at 298.15 K (Hartree): -455.197881
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1650.70007504
Atomization energy at 298.15 K (kcal/mol): -1660.455957463
Atomization enthalpy at 298.15 K (kcal/mol): -1669.9388734711
Atomization free energy at 298.15 K (kcal/mol): -1535.528328198