Molecule SMILES: Cc1ccnc(c1O)O
Rotational constants A, B, C (GHz): 2.40115, 1.82234, 1.04268
Dipole moment mu (Debye): 0.2207
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1092.0225
Zero-point vibrational energy (Hartree): 0.125335
Internal energy at 0 K (Hartree): -437.967129
Internal energy at 298.15 K (Hartree): -437.95904
Enthalpy at 298.15 K (Hartree): -437.958096
Free energy at 298.15 K (Hartree): -437.999609
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1676.4323366031
Atomization energy at 298.15 K (kcal/mol): -1685.57702526
Atomization enthalpy at 298.15 K (kcal/mol): -1694.466945263
Atomization free energy at 298.15 K (kcal/mol): -1567.051242813