Molecule SMILES: CC(O)C(C)(C)O
Rotational constants A, B, C (GHz): 3.14334, 2.26158, 1.89442
Dipole moment mu (Debye): 1.6833
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 803.23
Zero-point vibrational energy (Hartree): 0.168225
Internal energy at 0 K (Hartree): -348.061993
Internal energy at 298.15 K (Hartree): -348.052811
Enthalpy at 298.15 K (Hartree): -348.051867
Free energy at 298.15 K (Hartree): -348.094469
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1691.575383791
Atomization energy at 298.15 K (kcal/mol): -1702.699235834
Atomization enthalpy at 298.15 K (kcal/mol): -1713.36939887
Atomization free energy at 298.15 K (kcal/mol): -1567.326719264