Molecule SMILES: CCC(C)C(O)CC
Rotational constants A, B, C (GHz): 3.68315, 1.05967, 0.87925
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1420.1394
Zero-point vibrational energy (Hartree): 0.221044
Internal energy at 0 K (Hartree): -351.419173
Internal energy at 298.15 K (Hartree): -351.408367
Enthalpy at 298.15 K (Hartree): -351.407423
Free energy at 298.15 K (Hartree): -351.45485
Heat capacity at 298.15 K (cal/mol K): 39.25
Atomization energy at 0 K (kcal/mol): -2147.8516103981
Atomization energy at 298.15 K (kcal/mol): -2162.4004065631
Atomization enthalpy at 298.15 K (kcal/mol): -2176.034922115
Atomization free energy at 298.15 K (kcal/mol): -1989.9985839031