Molecule SMILES: CCC(C)(O)CCC=O
Rotational constants A, B, C (GHz): 3.886, 0.6712, 0.65984
Dipole moment mu (Debye): 3.128
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1802.0888
Zero-point vibrational energy (Hartree): 0.201677
Internal energy at 0 K (Hartree): -425.446455
Internal energy at 298.15 K (Hartree): -425.435175
Enthalpy at 298.15 K (Hartree): -425.434231
Free energy at 298.15 K (Hartree): -425.483351
Heat capacity at 298.15 K (cal/mol K): 40.653
Atomization energy at 0 K (kcal/mol): -2124.7900271391
Atomization energy at 298.15 K (kcal/mol): -2138.1528312941
Atomization enthalpy at 298.15 K (kcal/mol): -2151.1937233321
Atomization free energy at 298.15 K (kcal/mol): -1971.6897538101