Molecule SMILES: COc1cc(co1)C=O
Rotational constants A, B, C (GHz): 6.74918, 0.86156, 0.76775
Dipole moment mu (Debye): 3.8372
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1404.3555
Zero-point vibrational energy (Hartree): 0.111437
Internal energy at 0 K (Hartree): -457.79011
Internal energy at 298.15 K (Hartree): -457.781581
Enthalpy at 298.15 K (Hartree): -457.780637
Free energy at 298.15 K (Hartree): -457.825512
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1577.6222594271
Atomization energy at 298.15 K (kcal/mol): -1585.60229138
Atomization enthalpy at 298.15 K (kcal/mol): -1593.899215378
Atomization free energy at 298.15 K (kcal/mol): -1476.8123110681