Molecule SMILES: CC(C)(CC=O)COC
Rotational constants A, B, C (GHz): 3.69716, 0.74691, 0.73613
Dipole moment mu (Debye): 3.0926
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1660.5272
Zero-point vibrational energy (Hartree): 0.201377
Internal energy at 0 K (Hartree): -425.43071
Internal energy at 298.15 K (Hartree): -425.419264
Enthalpy at 298.15 K (Hartree): -425.418319
Free energy at 298.15 K (Hartree): -425.468252
Heat capacity at 298.15 K (cal/mol K): 40.154
Atomization energy at 0 K (kcal/mol): -2114.909897934
Atomization energy at 298.15 K (kcal/mol): -2128.1685355951
Atomization enthalpy at 298.15 K (kcal/mol): -2141.208800124
Atomization free energy at 298.15 K (kcal/mol): -1962.2149954191