Molecule SMILES: c1cc(oc(=O)c1N)O
Rotational constants A, B, C (GHz): 3.2594, 1.41798, 0.98919
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1101.8768
Zero-point vibrational energy (Hartree): 0.101533
Internal energy at 0 K (Hartree): -473.889907
Internal energy at 298.15 K (Hartree): -473.882172
Enthalpy at 298.15 K (Hartree): -473.881228
Free energy at 298.15 K (Hartree): -473.921859
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1491.641603756
Atomization energy at 298.15 K (kcal/mol): -1499.2306976021
Atomization enthalpy at 298.15 K (kcal/mol): -1506.9346255951
Atomization free energy at 298.15 K (kcal/mol): -1395.044123314