Molecule SMILES: CC1=C(N)C=NOC1=N
Rotational constants A, B, C (GHz): 2.29781, 1.87777, 1.04079
Dipole moment mu (Debye): 5.0031
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1092.5018
Zero-point vibrational energy (Hartree): 0.124305
Internal energy at 0 K (Hartree): -434.060101
Internal energy at 298.15 K (Hartree): -434.051627
Enthalpy at 298.15 K (Hartree): -434.050683
Free energy at 298.15 K (Hartree): -434.093236
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1573.897993512
Atomization energy at 298.15 K (kcal/mol): -1582.800463695
Atomization enthalpy at 298.15 K (kcal/mol): -1591.690383698
Atomization free energy at 298.15 K (kcal/mol): -1464.567727951