Molecule SMILES: COC(=N)N1C=CN=N1
Rotational constants A, B, C (GHz): 4.56802, 1.13343, 0.93046
Dipole moment mu (Debye): 3.2127
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1207.2463
Zero-point vibrational energy (Hartree): 0.113493
Internal energy at 0 K (Hartree): -450.118515
Internal energy at 298.15 K (Hartree): -450.110535
Enthalpy at 298.15 K (Hartree): -450.109591
Free energy at 298.15 K (Hartree): -450.151927
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1461.949132894
Atomization energy at 298.15 K (kcal/mol): -1470.2724122701
Atomization enthalpy at 298.15 K (kcal/mol): -1478.569336268
Atomization free energy at 298.15 K (kcal/mol): -1359.1700612931