Molecule SMILES: Cc1cc(co1)C=O
Rotational constants A, B, C (GHz): 7.25282, 1.22962, 1.0583
Dipole moment mu (Debye): 3.6352
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1057.3679
Zero-point vibrational energy (Hartree): 0.106847
Internal energy at 0 K (Hartree): -382.589449
Internal energy at 298.15 K (Hartree): -382.582106
Enthalpy at 298.15 K (Hartree): -382.581161
Free energy at 298.15 K (Hartree): -382.621289
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1492.2295796891
Atomization energy at 298.15 K (kcal/mol): -1500.0652845721
Atomization enthalpy at 298.15 K (kcal/mol): -1507.769212565
Atomization free energy at 298.15 K (kcal/mol): -1398.567586349