Molecule SMILES: OC1=CC(=N)N=CN1
Rotational constants A, B, C (GHz): 4.0939, 1.88444, 1.29327
Dipole moment mu (Debye): 6.6739
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 864.6586
Zero-point vibrational energy (Hartree): 0.097637
Internal energy at 0 K (Hartree): -394.812599
Internal energy at 298.15 K (Hartree): -394.805817
Enthalpy at 298.15 K (Hartree): -394.804873
Free energy at 298.15 K (Hartree): -394.843457
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1322.778931856
Atomization energy at 298.15 K (kcal/mol): -1330.076861526
Atomization enthalpy at 298.15 K (kcal/mol): -1337.188421023
Atomization free energy at 298.15 K (kcal/mol): -1234.517908479