Molecule SMILES: CC(O)CC(C)(C)C
Rotational constants A, B, C (GHz): 3.06892, 1.22562, 1.12079
Dipole moment mu (Debye): 1.3192
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1245.4645
Zero-point vibrational energy (Hartree): 0.220301
Internal energy at 0 K (Hartree): -351.42026
Internal energy at 298.15 K (Hartree): -351.409639
Enthalpy at 298.15 K (Hartree): -351.408695
Free energy at 298.15 K (Hartree): -351.455149
Heat capacity at 298.15 K (cal/mol K): 40.087
Atomization energy at 0 K (kcal/mol): -2148.533712681
Atomization energy at 298.15 K (kcal/mol): -2163.198598011
Atomization enthalpy at 298.15 K (kcal/mol): -2176.833113563
Atomization free energy at 298.15 K (kcal/mol): -1990.186209094