Molecule SMILES: C1CNC(=O)C(=C1)C=O
Rotational constants A, B, C (GHz): 2.59555, 1.46389, 0.96233
Dipole moment mu (Debye): 5.3378
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1165.394
Zero-point vibrational energy (Hartree): 0.125725
Internal energy at 0 K (Hartree): -437.946484
Internal energy at 298.15 K (Hartree): -437.938526
Enthalpy at 298.15 K (Hartree): -437.937582
Free energy at 298.15 K (Hartree): -437.97924
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1663.4774132981
Atomization energy at 298.15 K (kcal/mol): -1672.7043056341
Atomization enthalpy at 298.15 K (kcal/mol): -1681.594225637
Atomization free energy at 298.15 K (kcal/mol): -1554.2695119921