Molecule SMILES: CC1=C(N)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.3442, 1.8671, 1.04735
Dipole moment mu (Debye): 1.8777
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1090.4081
Zero-point vibrational energy (Hartree): 0.124856
Internal energy at 0 K (Hartree): -434.052182
Internal energy at 298.15 K (Hartree): -434.043903
Enthalpy at 298.15 K (Hartree): -434.042959
Free energy at 298.15 K (Hartree): -434.084942
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1568.928749741
Atomization energy at 298.15 K (kcal/mol): -1577.953584179
Atomization enthalpy at 298.15 K (kcal/mol): -1586.843504182
Atomization free energy at 298.15 K (kcal/mol): -1459.363168305