Molecule SMILES: N=C1NC(C=O)=CC1=O
Rotational constants A, B, C (GHz): 3.75435, 1.17797, 0.89664
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.1236
HOMO-LUMO gap (Hartree): 0.1266
Electronic spatial extent r2 (Bohr^2): 1177.1791
Zero-point vibrational energy (Hartree): 0.089499
Internal energy at 0 K (Hartree): -452.792897
Internal energy at 298.15 K (Hartree): -452.78525
Enthalpy at 298.15 K (Hartree): -452.784305
Free energy at 298.15 K (Hartree): -452.825421
Heat capacity at 298.15 K (cal/mol K): 27.77
Atomization energy at 0 K (kcal/mol): -1418.838637085
Atomization energy at 298.15 K (kcal/mol): -1425.594398979
Atomization enthalpy at 298.15 K (kcal/mol): -1432.704703458
Atomization free energy at 298.15 K (kcal/mol): -1329.23348943