Molecule SMILES: COCC(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.88137, 0.8976, 0.82201
Dipole moment mu (Debye): 1.4307
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1545.9614
Zero-point vibrational energy (Hartree): 0.201658
Internal energy at 0 K (Hartree): -462.555243
Internal energy at 298.15 K (Hartree): -462.543784
Enthalpy at 298.15 K (Hartree): -462.54284
Free energy at 298.15 K (Hartree): -462.591545
Heat capacity at 298.15 K (cal/mol K): 41.854
Atomization energy at 0 K (kcal/mol): -2056.3796234681
Atomization energy at 298.15 K (kcal/mol): -2069.629476003
Atomization enthalpy at 298.15 K (kcal/mol): -2082.670368041
Atomization free energy at 298.15 K (kcal/mol): -1902.650586121