Molecule SMILES: Cc1ccncc1
Rotational constants A, B, C (GHz): 5.88686, 2.52653, 1.78742
Dipole moment mu (Debye): 2.5781
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 691.3554
Zero-point vibrational energy (Hartree): 0.115921
Internal energy at 0 K (Hartree): -287.507193
Internal energy at 298.15 K (Hartree): -287.501083
Enthalpy at 298.15 K (Hartree): -287.500139
Free energy at 298.15 K (Hartree): -287.538062
Heat capacity at 298.15 K (cal/mol K): 22.167
Atomization energy at 0 K (kcal/mol): -1468.866164601
Atomization energy at 298.15 K (kcal/mol): -1477.475588081
Atomization enthalpy at 298.15 K (kcal/mol): -1485.180771092
Atomization free energy at 298.15 K (kcal/mol): -1377.2404379661