Molecule SMILES: CN=C1NN=CC=C1C
Rotational constants A, B, C (GHz): 2.42314, 1.63875, 0.98956
Dipole moment mu (Debye): 1.0366
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1186.2846
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -398.148772
Internal energy at 298.15 K (Hartree): -398.140223
Enthalpy at 298.15 K (Hartree): -398.139278
Free energy at 298.15 K (Hartree): -398.181782
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1765.8730769
Atomization energy at 298.15 K (kcal/mol): -1776.506216905
Atomization enthalpy at 298.15 K (kcal/mol): -1786.581501409
Atomization free energy at 298.15 K (kcal/mol): -1643.349434614