Molecule SMILES: CCCCC(=O)COC
Rotational constants A, B, C (GHz): 6.66595, 0.49916, 0.47252
Dipole moment mu (Debye): 3.4391
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 2394.2519
Zero-point vibrational energy (Hartree): 0.201791
Internal energy at 0 K (Hartree): -425.437884
Internal energy at 298.15 K (Hartree): -425.426215
Enthalpy at 298.15 K (Hartree): -425.425271
Free energy at 298.15 K (Hartree): -425.47746
Heat capacity at 298.15 K (cal/mol K): 39.329
Atomization energy at 0 K (kcal/mol): -2119.4116475001
Atomization energy at 298.15 K (kcal/mol): -2132.5303506541
Atomization enthalpy at 298.15 K (kcal/mol): -2145.5712426921
Atomization free energy at 298.15 K (kcal/mol): -1967.9930982911