Molecule SMILES: COC(C)CO
Rotational constants A, B, C (GHz): 5.34544, 2.4935, 2.04825
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 53.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 670.6307
Zero-point vibrational energy (Hartree): 0.141335
Internal energy at 0 K (Hartree): -308.757315
Internal energy at 298.15 K (Hartree): -308.74959
Enthalpy at 298.15 K (Hartree): -308.748646
Free energy at 298.15 K (Hartree): -308.788936
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1404.577867551
Atomization energy at 298.15 K (kcal/mol): -1413.949714466
Atomization enthalpy at 298.15 K (kcal/mol): -1422.841516996
Atomization free energy at 298.15 K (kcal/mol): -1302.290763006