Molecule SMILES: Cc1coccc1=NC
Rotational constants A, B, C (GHz): 2.49565, 1.53537, 0.96187
Dipole moment mu (Debye): 1.9367
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1211.8885
Zero-point vibrational energy (Hartree): 0.14794
Internal energy at 0 K (Hartree): -401.978276
Internal energy at 298.15 K (Hartree): -401.969669
Enthalpy at 298.15 K (Hartree): -401.968725
Free energy at 298.15 K (Hartree): -402.011527
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1819.760412275
Atomization energy at 298.15 K (kcal/mol): -1830.3577842671
Atomization enthalpy at 298.15 K (kcal/mol): -1840.43369628
Atomization free energy at 298.15 K (kcal/mol): -1697.748189824