Molecule SMILES: CC1=CC(CO)CC1
Rotational constants A, B, C (GHz): 3.86722, 1.26263, 1.00566
Dipole moment mu (Debye): 1.8954
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1199.0777
Zero-point vibrational energy (Hartree): 0.177229
Internal energy at 0 K (Hartree): -349.022359
Internal energy at 298.15 K (Hartree): -349.013658
Enthalpy at 298.15 K (Hartree): -349.012713
Free energy at 298.15 K (Hartree): -349.055726
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1899.5324939
Atomization energy at 298.15 K (kcal/mol): -1911.8479855341
Atomization enthalpy at 298.15 K (kcal/mol): -1923.109889557
Atomization free energy at 298.15 K (kcal/mol): -1766.9718451591