Molecule SMILES: CCC(O)CCOC=O
Rotational constants A, B, C (GHz): 5.54268, 0.52729, 0.51002
Dipole moment mu (Debye): 3.9775
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 2154.5483
Zero-point vibrational energy (Hartree): 0.179606
Internal energy at 0 K (Hartree): -461.388826
Internal energy at 298.15 K (Hartree): -461.377914
Enthalpy at 298.15 K (Hartree): -461.37697
Free energy at 298.15 K (Hartree): -461.426604
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -1952.2940781291
Atomization energy at 298.15 K (kcal/mol): -1964.110072599
Atomization enthalpy at 298.15 K (kcal/mol): -1975.964972627
Atomization free energy at 298.15 K (kcal/mol): -1812.8622058381