Molecule SMILES: CCC(O)CCC1CO1
Rotational constants A, B, C (GHz): 4.9645, 0.58873, 0.57087
Dipole moment mu (Debye): 1.1604
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 2027.1973
Zero-point vibrational energy (Hartree): 0.203464
Internal energy at 0 K (Hartree): -425.409513
Internal energy at 298.15 K (Hartree): -425.39877
Enthalpy at 298.15 K (Hartree): -425.397826
Free energy at 298.15 K (Hartree): -425.446479
Heat capacity at 298.15 K (cal/mol K): 38.479
Atomization energy at 0 K (kcal/mol): -2101.6085896611
Atomization energy at 298.15 K (kcal/mol): -2115.3083661491
Atomization enthalpy at 298.15 K (kcal/mol): -2128.349258187
Atomization free energy at 298.15 K (kcal/mol): -1948.552241962