Molecule SMILES: CC(C)(C)C(CO)C=O
Rotational constants A, B, C (GHz): 1.90071, 1.32169, 0.97135
Dipole moment mu (Debye): 3.8699
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1346.4507
Zero-point vibrational energy (Hartree): 0.201715
Internal energy at 0 K (Hartree): -425.434864
Internal energy at 298.15 K (Hartree): -425.423619
Enthalpy at 298.15 K (Hartree): -425.422675
Free energy at 298.15 K (Hartree): -425.470911
Heat capacity at 298.15 K (cal/mol K): 41.199
Atomization energy at 0 K (kcal/mol): -2117.5165703201
Atomization energy at 298.15 K (kcal/mol): -2130.9013372901
Atomization enthalpy at 298.15 K (kcal/mol): -2143.9422293281
Atomization free energy at 298.15 K (kcal/mol): -1963.8835418501