Molecule SMILES: CC(CO)C(C)(C)O
Rotational constants A, B, C (GHz): 2.88409, 1.36496, 1.19619
Dipole moment mu (Debye): 2.6043
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1137.9848
Zero-point vibrational energy (Hartree): 0.196791
Internal energy at 0 K (Hartree): -387.341548
Internal energy at 298.15 K (Hartree): -387.330963
Enthalpy at 298.15 K (Hartree): -387.330019
Free energy at 298.15 K (Hartree): -387.376607
Heat capacity at 298.15 K (cal/mol K): 39.071
Atomization energy at 0 K (kcal/mol): -1962.807991424
Atomization energy at 298.15 K (kcal/mol): -1975.717734081
Atomization enthalpy at 298.15 K (kcal/mol): -1988.166257623
Atomization free energy at 298.15 K (kcal/mol): -1817.682102467