Molecule SMILES: c1cc(cc(=O)nc1)O
Rotational constants A, B, C (GHz): 2.51239, 1.66195, 1.05895
Dipole moment mu (Debye): 4.5315
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1061.4827
Zero-point vibrational energy (Hartree): 0.102093
Internal energy at 0 K (Hartree): -436.723497
Internal energy at 298.15 K (Hartree): -436.716257
Enthalpy at 298.15 K (Hartree): -436.715313
Free energy at 298.15 K (Hartree): -436.755309
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1523.8936838291
Atomization energy at 298.15 K (kcal/mol): -1531.794022139
Atomization enthalpy at 298.15 K (kcal/mol): -1539.497950132
Atomization free energy at 298.15 K (kcal/mol): -1427.4643757991