Molecule SMILES: Cc1cnoc1N=CN
Rotational constants A, B, C (GHz): 3.24564, 1.12323, 0.8389
Dipole moment mu (Debye): 4.2734
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1323.278
Zero-point vibrational energy (Hartree): 0.124257
Internal energy at 0 K (Hartree): -434.081056
Internal energy at 298.15 K (Hartree): -434.072114
Enthalpy at 298.15 K (Hartree): -434.07117
Free energy at 298.15 K (Hartree): -434.115249
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1587.047444607
Atomization energy at 298.15 K (kcal/mol): -1595.656240578
Atomization enthalpy at 298.15 K (kcal/mol): -1604.546160581
Atomization free energy at 298.15 K (kcal/mol): -1478.3810835681