Molecule SMILES: CC(C)C(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.35053, 1.18723, 1.05693
Dipole moment mu (Debye): 2.5041
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1330.2538
Zero-point vibrational energy (Hartree): 0.201135
Internal energy at 0 K (Hartree): -425.459489
Internal energy at 298.15 K (Hartree): -425.447952
Enthalpy at 298.15 K (Hartree): -425.447008
Free energy at 298.15 K (Hartree): -425.496287
Heat capacity at 298.15 K (cal/mol K): 42.173
Atomization energy at 0 K (kcal/mol): -2132.9689794451
Atomization energy at 298.15 K (kcal/mol): -2146.170513787
Atomization enthalpy at 298.15 K (kcal/mol): -2159.211405825
Atomization free energy at 298.15 K (kcal/mol): -1979.807210234