Molecule SMILES: OC1C2CN=CN2C1=N
Rotational constants A, B, C (GHz): 2.651, 1.79898, 1.30634
Dipole moment mu (Debye): 1.1891
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 966.4178
Zero-point vibrational energy (Hartree): 0.126309
Internal energy at 0 K (Hartree): -434.052498
Internal energy at 298.15 K (Hartree): -434.044957
Enthalpy at 298.15 K (Hartree): -434.044013
Free energy at 298.15 K (Hartree): -434.0849
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1569.1270425851
Atomization energy at 298.15 K (kcal/mol): -1578.6149786651
Atomization enthalpy at 298.15 K (kcal/mol): -1587.504898668
Atomization free energy at 298.15 K (kcal/mol): -1459.336812927