Molecule SMILES: CC1=CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.72305, 1.73842, 1.24625
Dipole moment mu (Debye): 3.5307
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 944.7047
Zero-point vibrational energy (Hartree): 0.11861
Internal energy at 0 K (Hartree): -399.844132
Internal energy at 298.15 K (Hartree): -399.836391
Enthalpy at 298.15 K (Hartree): -399.835446
Free energy at 298.15 K (Hartree): -399.876056
Heat capacity at 298.15 K (cal/mol K): 28.635
Atomization energy at 0 K (kcal/mol): -1503.0986630781
Atomization energy at 298.15 K (kcal/mol): -1511.572544614
Atomization enthalpy at 298.15 K (kcal/mol): -1519.869468612
Atomization free energy at 298.15 K (kcal/mol): -1402.495792689