Molecule SMILES: CC1OC11CC(O)C1=O
Rotational constants A, B, C (GHz): 2.72632, 1.2339, 1.02733
Dipole moment mu (Debye): 1.9785
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1203.6977
Zero-point vibrational energy (Hartree): 0.13274
Internal energy at 0 K (Hartree): -458.94132
Internal energy at 298.15 K (Hartree): -458.932114
Enthalpy at 298.15 K (Hartree): -458.93117
Free energy at 298.15 K (Hartree): -458.976313
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1672.1652754031
Atomization energy at 298.15 K (kcal/mol): -1681.4975892511
Atomization enthalpy at 298.15 K (kcal/mol): -1690.9805052591
Atomization free energy at 298.15 K (kcal/mol): -1557.7277140911