Molecule SMILES: Cc1conc1NC
Rotational constants A, B, C (GHz): 3.22012, 1.89336, 1.2124
Dipole moment mu (Debye): 3.5463
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 979.5832
Zero-point vibrational energy (Hartree): 0.130813
Internal energy at 0 K (Hartree): -379.918201
Internal energy at 298.15 K (Hartree): -379.910149
Enthalpy at 298.15 K (Hartree): -379.909205
Free energy at 298.15 K (Hartree): -379.950672
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1537.306688704
Atomization energy at 298.15 K (kcal/mol): -1546.473967685
Atomization enthalpy at 298.15 K (kcal/mol): -1555.364515197
Atomization free energy at 298.15 K (kcal/mol): -1430.309501605