Molecule SMILES: NC(=O)C1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.51932, 1.01128, 0.81542
Dipole moment mu (Debye): 3.9575
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1369.6061
Zero-point vibrational energy (Hartree): 0.148006
Internal energy at 0 K (Hartree): -439.132234
Internal energy at 298.15 K (Hartree): -439.123159
Enthalpy at 298.15 K (Hartree): -439.122215
Free energy at 298.15 K (Hartree): -439.166539
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1779.694590134
Atomization energy at 298.15 K (kcal/mol): -1789.9976604051
Atomization enthalpy at 298.15 K (kcal/mol): -1800.073572418
Atomization free energy at 298.15 K (kcal/mol): -1658.0877384971