Molecule SMILES: CC(C1COC1)C(C)=O
Rotational constants A, B, C (GHz): 2.78023, 1.0609, 0.90036
Dipole moment mu (Debye): 2.9646
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1377.3621
Zero-point vibrational energy (Hartree): 0.18003
Internal energy at 0 K (Hartree): -424.226992
Internal energy at 298.15 K (Hartree): -424.216709
Enthalpy at 298.15 K (Hartree): -424.215764
Free energy at 298.15 K (Hartree): -424.263975
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -1987.4176393861
Atomization energy at 298.15 K (kcal/mol): -1999.628964526
Atomization enthalpy at 298.15 K (kcal/mol): -2011.483237045
Atomization free energy at 298.15 K (kcal/mol): -1847.742921112