Molecule SMILES: CCN=C1N=CON=N1
Rotational constants A, B, C (GHz): 1.50793, 1.13674, 0.69304
Dipole moment mu (Debye): 3.1719
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1575.6053
Zero-point vibrational energy (Hartree): 0.106537
Internal energy at 0 K (Hartree): -450.185057
Internal energy at 298.15 K (Hartree): -450.172815
Enthalpy at 298.15 K (Hartree): -450.171871
Free energy at 298.15 K (Hartree): -450.22917
Heat capacity at 298.15 K (cal/mol K): 35.234
Atomization energy at 0 K (kcal/mol): -1503.704836772
Atomization energy at 298.15 K (kcal/mol): -1509.35367279
Atomization enthalpy at 298.15 K (kcal/mol): -1517.650596788
Atomization free energy at 298.15 K (kcal/mol): -1407.64073898