Molecule SMILES: CC(C)C1(CO)OC1C
Rotational constants A, B, C (GHz): 1.81075, 1.42721, 1.09177
Dipole moment mu (Debye): 1.9064
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1291.0019
Zero-point vibrational energy (Hartree): 0.202869
Internal energy at 0 K (Hartree): -425.41266
Internal energy at 298.15 K (Hartree): -425.401718
Enthalpy at 298.15 K (Hartree): -425.400774
Free energy at 298.15 K (Hartree): -425.448556
Heat capacity at 298.15 K (cal/mol K): 40.089
Atomization energy at 0 K (kcal/mol): -2103.5833604841
Atomization energy at 298.15 K (kcal/mol): -2117.1582626811
Atomization enthalpy at 298.15 K (kcal/mol): -2130.1991547191
Atomization free energy at 298.15 K (kcal/mol): -1949.8555781551