Molecule SMILES: Cc1ccc(nc1N)O
Rotational constants A, B, C (GHz): 3.0935, 1.3878, 0.96449
Dipole moment mu (Debye): 2.3133
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1183.202
Zero-point vibrational energy (Hartree): 0.137983
Internal energy at 0 K (Hartree): -418.096147
Internal energy at 298.15 K (Hartree): -418.088032
Enthalpy at 298.15 K (Hartree): -418.087088
Free energy at 298.15 K (Hartree): -418.128331
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1745.12135427
Atomization energy at 298.15 K (kcal/mol): -1755.1382804371
Atomization enthalpy at 298.15 K (kcal/mol): -1764.621196445
Atomization free energy at 298.15 K (kcal/mol): -1628.8169536831