Molecule SMILES: CC(C)(C)OC=O
Rotational constants A, B, C (GHz): 4.34643, 1.65721, 1.64286
Dipole moment mu (Debye): 4.3411
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 858.7256
Zero-point vibrational energy (Hartree): 0.145148
Internal energy at 0 K (Hartree): -346.890723
Internal energy at 298.15 K (Hartree): -346.882225
Enthalpy at 298.15 K (Hartree): -346.881281
Free energy at 298.15 K (Hartree): -346.923014
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1584.444537275
Atomization energy at 298.15 K (kcal/mol): -1594.2204999861
Atomization enthalpy at 298.15 K (kcal/mol): -1603.704671012
Atomization free energy at 298.15 K (kcal/mol): -1473.4507453551