Molecule SMILES: N=C1C=CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.4264, 1.87973, 1.05918
Dipole moment mu (Debye): 6.1163
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1041.8634
Zero-point vibrational energy (Hartree): 0.102477
Internal energy at 0 K (Hartree): -432.913303
Internal energy at 298.15 K (Hartree): -432.905818
Enthalpy at 298.15 K (Hartree): -432.904873
Free energy at 298.15 K (Hartree): -432.945567
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1482.123547244
Atomization energy at 298.15 K (kcal/mol): -1489.86951834
Atomization enthalpy at 298.15 K (kcal/mol): -1497.572818824
Atomization free energy at 298.15 K (kcal/mol): -1385.617683116