Molecule SMILES: CCC(C(C)C)C(C)=O
Rotational constants A, B, C (GHz): 1.77746, 1.32557, 0.92551
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1446.7654
Zero-point vibrational energy (Hartree): 0.225324
Internal energy at 0 K (Hartree): -389.527904
Internal energy at 298.15 K (Hartree): -389.516134
Enthalpy at 298.15 K (Hartree): -389.51519
Free energy at 298.15 K (Hartree): -389.565182
Heat capacity at 298.15 K (cal/mol K): 42.341
Atomization energy at 0 K (kcal/mol): -2312.233240529
Atomization energy at 298.15 K (kcal/mol): -2327.0662982711
Atomization enthalpy at 298.15 K (kcal/mol): -2341.293182319
Atomization free energy at 298.15 K (kcal/mol): -2146.2577375381