Molecule SMILES: N=C1N(C=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.63713, 1.31798, 0.96742
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1101.92
Zero-point vibrational energy (Hartree): 0.090313
Internal energy at 0 K (Hartree): -452.804882
Internal energy at 298.15 K (Hartree): -452.797547
Enthalpy at 298.15 K (Hartree): -452.796602
Free energy at 298.15 K (Hartree): -452.836988
Heat capacity at 298.15 K (cal/mol K): 26.707
Atomization energy at 0 K (kcal/mol): -1426.35933245
Atomization energy at 298.15 K (kcal/mol): -1433.310877152
Atomization enthalpy at 298.15 K (kcal/mol): -1440.421181631
Atomization free energy at 298.15 K (kcal/mol): -1336.491886033