Molecule SMILES: CC1=CC(=O)COC1
Rotational constants A, B, C (GHz): 3.40953, 1.81226, 1.22795
Dipole moment mu (Debye): 3.8738
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 962.4027
Zero-point vibrational energy (Hartree): 0.130447
Internal energy at 0 K (Hartree): -383.76971
Internal energy at 298.15 K (Hartree): -383.762211
Enthalpy at 298.15 K (Hartree): -383.761267
Free energy at 298.15 K (Hartree): -383.801536
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1605.002359624
Atomization energy at 298.15 K (kcal/mol): -1614.517278591
Atomization enthalpy at 298.15 K (kcal/mol): -1623.407826103
Atomization free energy at 298.15 K (kcal/mol): -1497.960619386