Molecule SMILES: CCc1cc(co1)C=O
Rotational constants A, B, C (GHz): 5.73305, 0.82621, 0.76198
Dipole moment mu (Debye): 3.6496
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1487.4336
Zero-point vibrational energy (Hartree): 0.135525
Internal energy at 0 K (Hartree): -421.877557
Internal energy at 298.15 K (Hartree): -421.868928
Enthalpy at 298.15 K (Hartree): -421.867984
Free energy at 298.15 K (Hartree): -421.911602
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1768.8292717991
Atomization energy at 298.15 K (kcal/mol): -1778.5242858491
Atomization enthalpy at 298.15 K (kcal/mol): -1788.007201857
Atomization free energy at 298.15 K (kcal/mol): -1654.0528556271