Molecule SMILES: c1cc(=O)onc1O
Rotational constants A, B, C (GHz): 5.69558, 1.64692, 1.27752
Dipole moment mu (Debye): 4.4059
Isotropic polarizability alpha (Bohr^3): 55.92
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 845.0994
Zero-point vibrational energy (Hartree): 0.072431
Internal energy at 0 K (Hartree): -434.545669
Internal energy at 298.15 K (Hartree): -434.539476
Enthalpy at 298.15 K (Hartree): -434.538532
Free energy at 298.15 K (Hartree): -434.57609
Heat capacity at 298.15 K (cal/mol K): 23.213
Atomization energy at 0 K (kcal/mol): -1179.819831476
Atomization energy at 298.15 K (kcal/mol): -1185.710258459
Atomization enthalpy at 298.15 K (kcal/mol): -1191.635825946
Atomization free energy at 298.15 K (kcal/mol): -1104.759714932