Molecule SMILES: OC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 3.45932, 2.38952, 1.41329
Dipole moment mu (Debye): 3.5313
Isotropic polarizability alpha (Bohr^3): 59.24
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 776.7355
Zero-point vibrational energy (Hartree): 0.071651
Internal energy at 0 K (Hartree): -430.669302
Internal energy at 298.15 K (Hartree): -430.662801
Enthalpy at 298.15 K (Hartree): -430.661857
Free energy at 298.15 K (Hartree): -430.700097
Heat capacity at 298.15 K (cal/mol K): 24.009
Atomization energy at 0 K (kcal/mol): -1096.525541834
Atomization energy at 298.15 K (kcal/mol): -1102.222068536
Atomization enthalpy at 298.15 K (kcal/mol): -1108.147636023
Atomization free energy at 298.15 K (kcal/mol): -1021.3399234901