Molecule SMILES: CN=CNc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.87256, 0.91893, 0.77683
Dipole moment mu (Debye): 1.2849
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1436.8273
Zero-point vibrational energy (Hartree): 0.138045
Internal energy at 0 K (Hartree): -414.229668
Internal energy at 298.15 K (Hartree): -414.221238
Enthalpy at 298.15 K (Hartree): -414.220294
Free energy at 298.15 K (Hartree): -414.263038
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1668.03187362
Atomization energy at 298.15 K (kcal/mol): -1677.8505069431
Atomization enthalpy at 298.15 K (kcal/mol): -1687.333422951
Atomization free energy at 298.15 K (kcal/mol): -1552.111508541