Molecule SMILES: CC(CC=O)OC1CC1
Rotational constants A, B, C (GHz): 3.0651, 0.83345, 0.68957
Dipole moment mu (Debye): 3.254
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1644.0016
Zero-point vibrational energy (Hartree): 0.179029
Internal energy at 0 K (Hartree): -424.213709
Internal energy at 298.15 K (Hartree): -424.203456
Enthalpy at 298.15 K (Hartree): -424.202512
Free energy at 298.15 K (Hartree): -424.250436
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -1979.0824373391
Atomization energy at 298.15 K (kcal/mol): -1991.3125877491
Atomization enthalpy at 298.15 K (kcal/mol): -2003.1674877771
Atomization free energy at 298.15 K (kcal/mol): -1839.247076761