Molecule SMILES: CC1(O)CC1(C)O
Rotational constants A, B, C (GHz): 3.47856, 2.53836, 1.94725
Dipole moment mu (Debye): 2.4283
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 740.7324
Zero-point vibrational energy (Hartree): 0.14533
Internal energy at 0 K (Hartree): -346.842529
Internal energy at 298.15 K (Hartree): -346.834332
Enthalpy at 298.15 K (Hartree): -346.833388
Free energy at 298.15 K (Hartree): -346.873856
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1554.2023685291
Atomization energy at 298.15 K (kcal/mol): -1564.167211449
Atomization enthalpy at 298.15 K (kcal/mol): -1573.651382475
Atomization free energy at 298.15 K (kcal/mol): -1442.603657933