Molecule SMILES: c1cc(cnc(=O)c1)O
Rotational constants A, B, C (GHz): 3.21553, 1.38714, 1.04124
Dipole moment mu (Debye): 4.3438
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1083.4249
Zero-point vibrational energy (Hartree): 0.10177
Internal energy at 0 K (Hartree): -436.721523
Internal energy at 298.15 K (Hartree): -436.714193
Enthalpy at 298.15 K (Hartree): -436.713248
Free energy at 298.15 K (Hartree): -436.753393
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1522.6549810631
Atomization energy at 298.15 K (kcal/mol): -1530.4988435631
Atomization enthalpy at 298.15 K (kcal/mol): -1538.202144047
Atomization free energy at 298.15 K (kcal/mol): -1426.262068555