Molecule SMILES: CCC(CC)C(C)C=O
Rotational constants A, B, C (GHz): 2.06041, 1.1305, 0.81676
Dipole moment mu (Debye): 2.6999
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1524.2394
Zero-point vibrational energy (Hartree): 0.226005
Internal energy at 0 K (Hartree): -389.512412
Internal energy at 298.15 K (Hartree): -389.5008
Enthalpy at 298.15 K (Hartree): -389.499856
Free energy at 298.15 K (Hartree): -389.549871
Heat capacity at 298.15 K (cal/mol K): 41.51
Atomization energy at 0 K (kcal/mol): -2302.511871101
Atomization energy at 298.15 K (kcal/mol): -2317.4440752651
Atomization enthalpy at 298.15 K (kcal/mol): -2331.670959313
Atomization free energy at 298.15 K (kcal/mol): -2136.6499472391