Molecule SMILES: OC1=NOC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.21292, 1.49861, 1.02194
Dipole moment mu (Debye): 4.0524
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1038.546
Zero-point vibrational energy (Hartree): 0.07825
Internal energy at 0 K (Hartree): -505.951599
Internal energy at 298.15 K (Hartree): -505.944303
Enthalpy at 298.15 K (Hartree): -505.943359
Free energy at 298.15 K (Hartree): -505.983653
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1233.145546296
Atomization energy at 298.15 K (kcal/mol): -1239.231756087
Atomization enthalpy at 298.15 K (kcal/mol): -1245.74969207
Atomization free energy at 298.15 K (kcal/mol): -1149.366819706