Molecule SMILES: CC(=O)OCC1(CC1)C
Rotational constants A, B, C (GHz): 3.48769, 0.83241, 0.78351
Dipole moment mu (Debye): 2.0409
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1570.2882
Zero-point vibrational energy (Hartree): 0.179934
Internal energy at 0 K (Hartree): -424.26019
Internal energy at 298.15 K (Hartree): -424.249843
Enthalpy at 298.15 K (Hartree): -424.248899
Free energy at 298.15 K (Hartree): -424.296935
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -2008.2496831681
Atomization energy at 298.15 K (kcal/mol): -2020.420847732
Atomization enthalpy at 298.15 K (kcal/mol): -2032.27574776
Atomization free energy at 298.15 K (kcal/mol): -1868.425617752