Molecule SMILES: N=C1NC(=N)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.49975, 1.24518, 0.91842
Dipole moment mu (Debye): 3.7499
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0997
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1173.8707
Zero-point vibrational energy (Hartree): 0.10184
Internal energy at 0 K (Hartree): -432.90397
Internal energy at 298.15 K (Hartree): -432.896142
Enthalpy at 298.15 K (Hartree): -432.895198
Free energy at 298.15 K (Hartree): -432.936734
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1476.267005747
Atomization energy at 298.15 K (kcal/mol): -1483.797741256
Atomization enthalpy at 298.15 K (kcal/mol): -1491.501669249
Atomization free energy at 298.15 K (kcal/mol): -1380.074896119