Molecule SMILES: CC1(O)CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.46281, 1.56668, 1.33
Dipole moment mu (Debye): 0.4425
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1009.902
Zero-point vibrational energy (Hartree): 0.174112
Internal energy at 0 K (Hartree): -386.139359
Internal energy at 298.15 K (Hartree): -386.130298
Enthalpy at 298.15 K (Hartree): -386.129354
Free energy at 298.15 K (Hartree): -386.17191
Heat capacity at 298.15 K (cal/mol K): 35.487
Atomization energy at 0 K (kcal/mol): -1836.2751941371
Atomization energy at 298.15 K (kcal/mol): -1848.364155022
Atomization enthalpy at 298.15 K (kcal/mol): -1859.626686554
Atomization free energy at 298.15 K (kcal/mol): -1702.94647438