Molecule SMILES: CC1=CC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 5.60131, 0.91399, 0.83128
Dipole moment mu (Debye): 2.1691
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1381.5863
Zero-point vibrational energy (Hartree): 0.135662
Internal energy at 0 K (Hartree): -421.836774
Internal energy at 298.15 K (Hartree): -421.828511
Enthalpy at 298.15 K (Hartree): -421.827566
Free energy at 298.15 K (Hartree): -421.870303
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1743.2375722521
Atomization energy at 298.15 K (kcal/mol): -1753.1622545961
Atomization enthalpy at 298.15 K (kcal/mol): -1762.644543095
Atomization free energy at 298.15 K (kcal/mol): -1628.137361436