Molecule SMILES: N=C1C=CN=NN1C=O
Rotational constants A, B, C (GHz): 2.77764, 1.71241, 1.05933
Dipole moment mu (Debye): 5.1223
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1027.6089
Zero-point vibrational energy (Hartree): 0.089726
Internal energy at 0 K (Hartree): -448.909509
Internal energy at 298.15 K (Hartree): -448.902166
Enthalpy at 298.15 K (Hartree): -448.901222
Free energy at 298.15 K (Hartree): -448.942031
Heat capacity at 298.15 K (cal/mol K): 26.49
Atomization energy at 0 K (kcal/mol): -1331.138606754
Atomization energy at 298.15 K (kcal/mol): -1338.084503875
Atomization enthalpy at 298.15 K (kcal/mol): -1345.195435863
Atomization free energy at 298.15 K (kcal/mol): -1241.172013915