Molecule SMILES: O=CCCC1CO1
Rotational constants A, B, C (GHz): 11.1664, 1.04416, 1.02089
Dipole moment mu (Debye): 2.7579
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1095.2583
Zero-point vibrational energy (Hartree): 0.12322
Internal energy at 0 K (Hartree): -345.638912
Internal energy at 298.15 K (Hartree): -345.631336
Enthalpy at 298.15 K (Hartree): -345.630392
Free energy at 298.15 K (Hartree): -345.671797
Heat capacity at 298.15 K (cal/mol K): 25.526
Atomization energy at 0 K (kcal/mol): -1426.77348839
Atomization energy at 298.15 K (kcal/mol): -1435.350908911
Atomization enthalpy at 298.15 K (kcal/mol): -1443.649087927
Atomization free energy at 298.15 K (kcal/mol): -1329.523398588