Molecule SMILES: CC(O)C(C)(C)C
Rotational constants A, B, C (GHz): 3.05647, 2.20295, 1.84239
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 848.8521
Zero-point vibrational energy (Hartree): 0.192044
Internal energy at 0 K (Hartree): -312.131841
Internal energy at 298.15 K (Hartree): -312.122522
Enthalpy at 298.15 K (Hartree): -312.121578
Free energy at 298.15 K (Hartree): -312.164423
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1871.738865272
Atomization energy at 298.15 K (kcal/mol): -1884.554481579
Atomization enthalpy at 298.15 K (kcal/mol): -1896.410636625
Atomization free energy at 298.15 K (kcal/mol): -1734.441778599