Molecule SMILES: OC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 5.79704, 1.70002, 1.31453
Dipole moment mu (Debye): 1.0106
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0969
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 830.774
Zero-point vibrational energy (Hartree): 0.072829
Internal energy at 0 K (Hartree): -430.691831
Internal energy at 298.15 K (Hartree): -430.685582
Enthalpy at 298.15 K (Hartree): -430.684637
Free energy at 298.15 K (Hartree): -430.722465
Heat capacity at 298.15 K (cal/mol K): 23.139
Atomization energy at 0 K (kcal/mol): -1110.662692095
Atomization energy at 298.15 K (kcal/mol): -1116.517351065
Atomization enthalpy at 298.15 K (kcal/mol): -1122.442291043
Atomization free energy at 298.15 K (kcal/mol): -1035.376044802