Molecule SMILES: COCC(C)(O)CO
Rotational constants A, B, C (GHz): 3.42791, 1.17584, 1.09941
Dipole moment mu (Debye): 1.9559
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1190.0037
Zero-point vibrational energy (Hartree): 0.173739
Internal energy at 0 K (Hartree): -423.261971
Internal energy at 298.15 K (Hartree): -423.251781
Enthalpy at 298.15 K (Hartree): -423.250837
Free energy at 298.15 K (Hartree): -423.296735
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -1776.5394748821
Atomization energy at 298.15 K (kcal/mol): -1787.919350597
Atomization enthalpy at 298.15 K (kcal/mol): -1799.181882129
Atomization free energy at 298.15 K (kcal/mol): -1644.3434088701