Molecule SMILES: Cc1ccc(nc1O)O
Rotational constants A, B, C (GHz): 3.13668, 1.38933, 0.96859
Dipole moment mu (Debye): 0.4996
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1161.5979
Zero-point vibrational energy (Hartree): 0.125713
Internal energy at 0 K (Hartree): -437.978271
Internal energy at 298.15 K (Hartree): -437.970347
Enthalpy at 298.15 K (Hartree): -437.969403
Free energy at 298.15 K (Hartree): -438.010626
Heat capacity at 298.15 K (cal/mol K): 30.478
Atomization energy at 0 K (kcal/mol): -1683.4240418811
Atomization energy at 298.15 K (kcal/mol): -1692.6722695231
Atomization enthalpy at 298.15 K (kcal/mol): -1701.562189526
Atomization free energy at 298.15 K (kcal/mol): -1573.9645094661