Molecule SMILES: CC1=C(C=NN1)C1CN1
Rotational constants A, B, C (GHz): 2.8743, 1.36574, 0.97945
Dipole moment mu (Debye): 3.5563
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1194.1349
Zero-point vibrational energy (Hartree): 0.150008
Internal energy at 0 K (Hartree): -398.125874
Internal energy at 298.15 K (Hartree): -398.11742
Enthalpy at 298.15 K (Hartree): -398.116476
Free energy at 298.15 K (Hartree): -398.159992
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1751.504375818
Atomization energy at 298.15 K (kcal/mol): -1762.197129178
Atomization enthalpy at 298.15 K (kcal/mol): -1772.273041191
Atomization free energy at 298.15 K (kcal/mol): -1629.676013504