Molecule SMILES: CC(C)(C=O)OC1CC1
Rotational constants A, B, C (GHz): 3.41605, 0.93037, 0.91436
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1398.8085
Zero-point vibrational energy (Hartree): 0.178226
Internal energy at 0 K (Hartree): -424.214399
Internal energy at 298.15 K (Hartree): -424.204049
Enthalpy at 298.15 K (Hartree): -424.203105
Free energy at 298.15 K (Hartree): -424.250471
Heat capacity at 298.15 K (cal/mol K): 37.613
Atomization energy at 0 K (kcal/mol): -1979.5154185491
Atomization energy at 298.15 K (kcal/mol): -1991.684700586
Atomization enthalpy at 298.15 K (kcal/mol): -2003.539600614
Atomization free energy at 298.15 K (kcal/mol): -1839.269039576