Molecule SMILES: Cc1cc(co1)CC=O
Rotational constants A, B, C (GHz): 4.79734, 0.80614, 0.7525
Dipole moment mu (Debye): 2.964
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1507.9226
Zero-point vibrational energy (Hartree): 0.134393
Internal energy at 0 K (Hartree): -421.872394
Internal energy at 298.15 K (Hartree): -421.863435
Enthalpy at 298.15 K (Hartree): -421.862491
Free energy at 298.15 K (Hartree): -421.907792
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1765.5894428321
Atomization energy at 298.15 K (kcal/mol): -1775.0773789121
Atomization enthalpy at 298.15 K (kcal/mol): -1784.56029492
Atomization free energy at 298.15 K (kcal/mol): -1651.662046337