Molecule SMILES: c1c(non1)N=CN
Rotational constants A, B, C (GHz): 8.42776, 1.16643, 1.03333
Dipole moment mu (Debye): 5.9169
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1042.6656
Zero-point vibrational energy (Hartree): 0.084523
Internal energy at 0 K (Hartree): -410.806079
Internal energy at 298.15 K (Hartree): -410.799011
Enthalpy at 298.15 K (Hartree): -410.798067
Free energy at 298.15 K (Hartree): -410.837818
Heat capacity at 298.15 K (cal/mol K): 24.665
Atomization energy at 0 K (kcal/mol): -1170.083401832
Atomization energy at 298.15 K (kcal/mol): -1176.312683675
Atomization enthalpy at 298.15 K (kcal/mol): -1182.831247167
Atomization free energy at 298.15 K (kcal/mol): -1088.752587851