Molecule SMILES: CC(O)C(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.33781, 1.27219, 1.00082
Dipole moment mu (Debye): 2.8737
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1314.8588
Zero-point vibrational energy (Hartree): 0.202898
Internal energy at 0 K (Hartree): -425.409592
Internal energy at 298.15 K (Hartree): -425.399052
Enthalpy at 298.15 K (Hartree): -425.398108
Free energy at 298.15 K (Hartree): -425.444852
Heat capacity at 298.15 K (cal/mol K): 39.933
Atomization energy at 0 K (kcal/mol): -2101.658162872
Atomization energy at 298.15 K (kcal/mol): -2115.485323687
Atomization enthalpy at 298.15 K (kcal/mol): -2128.526215725
Atomization free energy at 298.15 K (kcal/mol): -1947.5312848191