Molecule SMILES: Cc1c(non1)N=CN
Rotational constants A, B, C (GHz): 3.37828, 1.09449, 0.83666
Dipole moment mu (Debye): 6.0106
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1309.2861
Zero-point vibrational energy (Hartree): 0.112072
Internal energy at 0 K (Hartree): -450.105234
Internal energy at 298.15 K (Hartree): -450.096394
Enthalpy at 298.15 K (Hartree): -450.09545
Free energy at 298.15 K (Hartree): -450.139411
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1453.615185865
Atomization energy at 298.15 K (kcal/mol): -1461.398807501
Atomization enthalpy at 298.15 K (kcal/mol): -1469.695731499
Atomization free energy at 298.15 K (kcal/mol): -1351.316158649