Molecule SMILES: CC1N=CN(C=O)C1=O
Rotational constants A, B, C (GHz): 3.23839, 1.31472, 0.99488
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1144.3293
Zero-point vibrational energy (Hartree): 0.112753
Internal energy at 0 K (Hartree): -454.017339
Internal energy at 298.15 K (Hartree): -454.009231
Enthalpy at 298.15 K (Hartree): -454.008287
Free energy at 298.15 K (Hartree): -454.050406
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1559.335392149
Atomization energy at 298.15 K (kcal/mol): -1567.578977882
Atomization enthalpy at 298.15 K (kcal/mol): -1575.87590188
Atomization free energy at 298.15 K (kcal/mol): -1456.700020109