Molecule SMILES: CC(CO)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.71138, 0.91791, 0.81776
Dipole moment mu (Debye): 1.1126
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1541.4573
Zero-point vibrational energy (Hartree): 0.202098
Internal energy at 0 K (Hartree): -425.416918
Internal energy at 298.15 K (Hartree): -425.405758
Enthalpy at 298.15 K (Hartree): -425.404814
Free energy at 298.15 K (Hartree): -425.453361
Heat capacity at 298.15 K (cal/mol K): 40.506
Atomization energy at 0 K (kcal/mol): -2106.2552938061
Atomization energy at 298.15 K (kcal/mol): -2119.693399041
Atomization enthalpy at 298.15 K (kcal/mol): -2132.734291079
Atomization free energy at 298.15 K (kcal/mol): -1952.8707589