Molecule SMILES: CC(O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.67294, 1.58664, 1.34264
Dipole moment mu (Debye): 1.2408
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1001.1591
Zero-point vibrational energy (Hartree): 0.176808
Internal energy at 0 K (Hartree): -348.977497
Internal energy at 298.15 K (Hartree): -348.969193
Enthalpy at 298.15 K (Hartree): -348.968249
Free energy at 298.15 K (Hartree): -349.009954
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1871.3811851421
Atomization energy at 298.15 K (kcal/mol): -1883.945797849
Atomization enthalpy at 298.15 K (kcal/mol): -1895.208329381
Atomization free energy at 298.15 K (kcal/mol): -1738.249503211