Molecule SMILES: Cc1ccc(o1)C=O
Rotational constants A, B, C (GHz): 4.77034, 1.49576, 1.14682
Dipole moment mu (Debye): 4.266
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 991.1672
Zero-point vibrational energy (Hartree): 0.106894
Internal energy at 0 K (Hartree): -382.593064
Internal energy at 298.15 K (Hartree): -382.585815
Enthalpy at 298.15 K (Hartree): -382.58487
Free energy at 298.15 K (Hartree): -382.62487
Heat capacity at 298.15 K (cal/mol K): 25.876
Atomization energy at 0 K (kcal/mol): -1494.4980247241
Atomization energy at 298.15 K (kcal/mol): -1502.3927154531
Atomization enthalpy at 298.15 K (kcal/mol): -1510.096643446
Atomization free energy at 298.15 K (kcal/mol): -1400.814696078