Molecule SMILES: COCC(C)CC(C)=O
Rotational constants A, B, C (GHz): 4.12085, 0.64534, 0.6124
Dipole moment mu (Debye): 3.3781
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1923.0834
Zero-point vibrational energy (Hartree): 0.201493
Internal energy at 0 K (Hartree): -425.445083
Internal energy at 298.15 K (Hartree): -425.433485
Enthalpy at 298.15 K (Hartree): -425.432541
Free energy at 298.15 K (Hartree): -425.483154
Heat capacity at 298.15 K (cal/mol K): 39.978
Atomization energy at 0 K (kcal/mol): -2123.9290847911
Atomization energy at 298.15 K (kcal/mol): -2137.0923410841
Atomization enthalpy at 298.15 K (kcal/mol): -2150.133233122
Atomization free energy at 298.15 K (kcal/mol): -1971.5661345371