Molecule SMILES: Cc1cc(oc1CO)C
Rotational constants A, B, C (GHz): 2.84641, 1.18197, 0.87793
Dipole moment mu (Debye): 1.7334
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1345.9621
Zero-point vibrational energy (Hartree): 0.15803
Internal energy at 0 K (Hartree): -423.066604
Internal energy at 298.15 K (Hartree): -423.056911
Enthalpy at 298.15 K (Hartree): -423.055967
Free energy at 298.15 K (Hartree): -423.10147
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1887.1153458081
Atomization energy at 298.15 K (kcal/mol): -1897.9197957701
Atomization enthalpy at 298.15 K (kcal/mol): -1908.5887037881
Atomization free energy at 298.15 K (kcal/mol): -1759.4831527531