Molecule SMILES: NC1C=CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.29717, 1.28735, 0.97369
Dipole moment mu (Debye): 4.0308
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1152.0225
Zero-point vibrational energy (Hartree): 0.113306
Internal energy at 0 K (Hartree): -453.996237
Internal energy at 298.15 K (Hartree): -453.988084
Enthalpy at 298.15 K (Hartree): -453.98714
Free energy at 298.15 K (Hartree): -454.029271
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1546.093697231
Atomization energy at 298.15 K (kcal/mol): -1554.309045059
Atomization enthalpy at 298.15 K (kcal/mol): -1562.605969057
Atomization free energy at 298.15 K (kcal/mol): -1443.437617394