Molecule SMILES: CCC(O)CC1CO1
Rotational constants A, B, C (GHz): 5.10531, 0.91654, 0.87812
Dipole moment mu (Debye): 2.8351
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1386.2026
Zero-point vibrational energy (Hartree): 0.175068
Internal energy at 0 K (Hartree): -386.120418
Internal energy at 298.15 K (Hartree): -386.111039
Enthalpy at 298.15 K (Hartree): -386.110095
Free energy at 298.15 K (Hartree): -386.155004
Heat capacity at 298.15 K (cal/mol K): 33.632
Atomization energy at 0 K (kcal/mol): -1824.389546168
Atomization energy at 298.15 K (kcal/mol): -1836.278959191
Atomization enthalpy at 298.15 K (kcal/mol): -1847.541490723
Atomization free energy at 298.15 K (kcal/mol): -1692.337807226