Molecule SMILES: Cc1cc(=O)cc(o1)O
Rotational constants A, B, C (GHz): 2.01339, 1.79536, 0.9547
Dipole moment mu (Debye): 5.8291
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1160.1665
Zero-point vibrational energy (Hartree): 0.112241
Internal energy at 0 K (Hartree): -457.826648
Internal energy at 298.15 K (Hartree): -457.818631
Enthalpy at 298.15 K (Hartree): -457.817687
Free energy at 298.15 K (Hartree): -457.859161
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1600.5501832691
Atomization energy at 298.15 K (kcal/mol): -1608.85149983
Atomization enthalpy at 298.15 K (kcal/mol): -1617.148423828
Atomization free energy at 298.15 K (kcal/mol): -1497.927361409