Molecule SMILES: CN=CNc1conn1
Rotational constants A, B, C (GHz): 4.91462, 0.92882, 0.78498
Dipole moment mu (Debye): 4.177
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1385.9285
Zero-point vibrational energy (Hartree): 0.112491
Internal energy at 0 K (Hartree): -450.101067
Internal energy at 298.15 K (Hartree): -450.092885
Enthalpy at 298.15 K (Hartree): -450.091941
Free energy at 298.15 K (Hartree): -450.134387
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1451.000355862
Atomization energy at 298.15 K (kcal/mol): -1459.1968784201
Atomization enthalpy at 298.15 K (kcal/mol): -1467.493802418
Atomization free energy at 298.15 K (kcal/mol): -1348.163553433