Molecule SMILES: CN=C(c1cnoc1)N
Rotational constants A, B, C (GHz): 4.4533, 1.00987, 0.83258
Dipole moment mu (Debye): 3.8227
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1328.9043
Zero-point vibrational energy (Hartree): 0.124766
Internal energy at 0 K (Hartree): -434.062096
Internal energy at 298.15 K (Hartree): -434.053649
Enthalpy at 298.15 K (Hartree): -434.052704
Free energy at 298.15 K (Hartree): -434.095718
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1575.149873967
Atomization energy at 298.15 K (kcal/mol): -1584.069286893
Atomization enthalpy at 298.15 K (kcal/mol): -1592.958579387
Atomization free energy at 298.15 K (kcal/mol): -1466.125205289