Molecule SMILES: CC(=O)c1cc(no1)O
Rotational constants A, B, C (GHz): 4.49861, 1.04754, 0.85415
Dipole moment mu (Debye): 1.3169
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1261.0641
Zero-point vibrational energy (Hartree): 0.099742
Internal energy at 0 K (Hartree): -473.8412
Internal energy at 298.15 K (Hartree): -473.833084
Enthalpy at 298.15 K (Hartree): -473.832139
Free energy at 298.15 K (Hartree): -473.874473
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1461.0775228931
Atomization energy at 298.15 K (kcal/mol): -1468.42753581
Atomization enthalpy at 298.15 K (kcal/mol): -1476.130836294
Atomization free energy at 298.15 K (kcal/mol): -1365.3089818401