Molecule SMILES: CC(=O)C1N=CNC1=O
Rotational constants A, B, C (GHz): 2.70082, 1.5064, 1.14126
Dipole moment mu (Debye): 3.3552
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1066.8437
Zero-point vibrational energy (Hartree): 0.111996
Internal energy at 0 K (Hartree): -454.006981
Internal energy at 298.15 K (Hartree): -453.99859
Enthalpy at 298.15 K (Hartree): -453.997646
Free energy at 298.15 K (Hartree): -454.040947
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1552.835653927
Atomization energy at 298.15 K (kcal/mol): -1560.901654613
Atomization enthalpy at 298.15 K (kcal/mol): -1569.198578611
Atomization free energy at 298.15 K (kcal/mol): -1450.764412478