Molecule SMILES: CN=C1C=CC=NN1C
Rotational constants A, B, C (GHz): 2.64565, 1.59251, 1.00657
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1170.3661
Zero-point vibrational energy (Hartree): 0.148662
Internal energy at 0 K (Hartree): -398.138213
Internal energy at 298.15 K (Hartree): -398.129686
Enthalpy at 298.15 K (Hartree): -398.128742
Free energy at 298.15 K (Hartree): -398.171332
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1759.247209369
Atomization energy at 298.15 K (kcal/mol): -1769.894154572
Atomization enthalpy at 298.15 K (kcal/mol): -1779.970066585
Atomization free energy at 298.15 K (kcal/mol): -1636.791965564