Molecule SMILES: CC(CO)OC1CC1C
Rotational constants A, B, C (GHz): 2.68901, 0.95877, 0.91684
Dipole moment mu (Debye): 2.0618
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1452.5224
Zero-point vibrational energy (Hartree): 0.203579
Internal energy at 0 K (Hartree): -425.404849
Internal energy at 298.15 K (Hartree): -425.39434
Enthalpy at 298.15 K (Hartree): -425.393396
Free energy at 298.15 K (Hartree): -425.440678
Heat capacity at 298.15 K (cal/mol K): 38.888
Atomization energy at 0 K (kcal/mol): -2098.6818876851
Atomization energy at 298.15 K (kcal/mol): -2112.528501279
Atomization enthalpy at 298.15 K (kcal/mol): -2125.569393317
Atomization free energy at 298.15 K (kcal/mol): -1944.912062253