Molecule SMILES: O=C1OC2CCCC12
Rotational constants A, B, C (GHz): 3.76144, 2.028, 1.65968
Dipole moment mu (Debye): 4.1911
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 807.284
Zero-point vibrational energy (Hartree): 0.133162
Internal energy at 0 K (Hartree): -383.790362
Internal energy at 298.15 K (Hartree): -383.784021
Enthalpy at 298.15 K (Hartree): -383.783076
Free energy at 298.15 K (Hartree): -383.820903
Heat capacity at 298.15 K (cal/mol K): 24.652
Atomization energy at 0 K (kcal/mol): -1617.9616754921
Atomization energy at 298.15 K (kcal/mol): -1628.203249881
Atomization enthalpy at 298.15 K (kcal/mol): -1637.093169884
Atomization free energy at 298.15 K (kcal/mol): -1510.113586189