Molecule SMILES: Cc1cc(c(=O)on1)O
Rotational constants A, B, C (GHz): 3.26673, 1.40235, 0.98719
Dipole moment mu (Debye): 3.8752
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1121.2147
Zero-point vibrational energy (Hartree): 0.100527
Internal energy at 0 K (Hartree): -473.848366
Internal energy at 298.15 K (Hartree): -473.840731
Enthalpy at 298.15 K (Hartree): -473.839787
Free energy at 298.15 K (Hartree): -473.880518
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1465.574252387
Atomization energy at 298.15 K (kcal/mol): -1473.226097133
Atomization enthalpy at 298.15 K (kcal/mol): -1480.930025126
Atomization free energy at 298.15 K (kcal/mol): -1369.102273745