Molecule SMILES: CC(=O)OCCCC=O
Rotational constants A, B, C (GHz): 6.62746, 0.49231, 0.46864
Dipole moment mu (Debye): 2.3897
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 2243.0789
Zero-point vibrational energy (Hartree): 0.155412
Internal energy at 0 K (Hartree): -460.213278
Internal energy at 298.15 K (Hartree): -460.202497
Enthalpy at 298.15 K (Hartree): -460.201553
Free energy at 298.15 K (Hartree): -460.251998
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1842.4787481111
Atomization energy at 298.15 K (kcal/mol): -1852.599840772
Atomization enthalpy at 298.15 K (kcal/mol): -1863.26874879
Atomization free energy at 298.15 K (kcal/mol): -1717.00895107