Molecule SMILES: N=C1OC(=O)C=NC=N1
Rotational constants A, B, C (GHz): 2.60522, 1.87891, 1.2698
Dipole moment mu (Debye): 3.3143
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.115
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 925.5392
Zero-point vibrational energy (Hartree): 0.078412
Internal energy at 0 K (Hartree): -468.823977
Internal energy at 298.15 K (Hartree): -468.817005
Enthalpy at 298.15 K (Hartree): -468.816061
Free energy at 298.15 K (Hartree): -468.85588
Heat capacity at 298.15 K (cal/mol K): 25.299
Atomization energy at 0 K (kcal/mol): -1289.7374454611
Atomization energy at 298.15 K (kcal/mol): -1296.027595677
Atomization enthalpy at 298.15 K (kcal/mol): -1302.54553166
Atomization free energy at 298.15 K (kcal/mol): -1206.119988684