Molecule SMILES: CC(CO)OC1(C)CC1
Rotational constants A, B, C (GHz): 2.56588, 1.09483, 0.89469
Dipole moment mu (Debye): 2.3789
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1415.7394
Zero-point vibrational energy (Hartree): 0.203009
Internal energy at 0 K (Hartree): -425.407689
Internal energy at 298.15 K (Hartree): -425.397159
Enthalpy at 298.15 K (Hartree): -425.396214
Free energy at 298.15 K (Hartree): -425.443586
Heat capacity at 298.15 K (cal/mol K): 39.348
Atomization energy at 0 K (kcal/mol): -2100.4640132451
Atomization energy at 298.15 K (kcal/mol): -2114.29744915
Atomization enthalpy at 298.15 K (kcal/mol): -2127.337713679
Atomization free energy at 298.15 K (kcal/mol): -1946.736858425