Molecule SMILES: OC1CCCOC1=O
Rotational constants A, B, C (GHz): 3.05054, 2.14972, 1.33722
Dipole moment mu (Debye): 3.8428
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 889.9596
Zero-point vibrational energy (Hartree): 0.13195
Internal energy at 0 K (Hartree): -420.919865
Internal energy at 298.15 K (Hartree): -420.912699
Enthalpy at 298.15 K (Hartree): -420.911754
Free energy at 298.15 K (Hartree): -420.951352
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1562.5501207561
Atomization energy at 298.15 K (kcal/mol): -1572.273372711
Atomization enthalpy at 298.15 K (kcal/mol): -1581.163292714
Atomization free energy at 298.15 K (kcal/mol): -1455.039631295