Molecule SMILES: CC(C)(C)COC=O
Rotational constants A, B, C (GHz): 4.02179, 1.05112, 1.04614
Dipole moment mu (Debye): 3.9496
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1235.6048
Zero-point vibrational energy (Hartree): 0.17384
Internal energy at 0 K (Hartree): -386.176398
Internal energy at 298.15 K (Hartree): -386.166605
Enthalpy at 298.15 K (Hartree): -386.165661
Free energy at 298.15 K (Hartree): -386.211202
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1859.5174999881
Atomization energy at 298.15 K (kcal/mol): -1871.1471242851
Atomization enthalpy at 298.15 K (kcal/mol): -1882.409655817
Atomization free energy at 298.15 K (kcal/mol): -1727.6025580081