Molecule SMILES: N=C1C=CN=NOC1=O
Rotational constants A, B, C (GHz): 2.73235, 1.72014, 1.09777
Dipole moment mu (Debye): 5.0107
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.1292
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 994.6851
Zero-point vibrational energy (Hartree): 0.076141
Internal energy at 0 K (Hartree): -468.755853
Internal energy at 298.15 K (Hartree): -468.748237
Enthalpy at 298.15 K (Hartree): -468.747293
Free energy at 298.15 K (Hartree): -468.788618
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1246.989022345
Atomization energy at 298.15 K (kcal/mol): -1252.875056765
Atomization enthalpy at 298.15 K (kcal/mol): -1259.392992748
Atomization free energy at 298.15 K (kcal/mol): -1163.912478326