Molecule SMILES: O=C1OCC2CCC12
Rotational constants A, B, C (GHz): 3.28807, 2.3327, 1.60271
Dipole moment mu (Debye): 4.3754
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 806.6173
Zero-point vibrational energy (Hartree): 0.132909
Internal energy at 0 K (Hartree): -383.776127
Internal energy at 298.15 K (Hartree): -383.769657
Enthalpy at 298.15 K (Hartree): -383.768713
Free energy at 298.15 K (Hartree): -383.806993
Heat capacity at 298.15 K (cal/mol K): 24.714
Atomization energy at 0 K (kcal/mol): -1609.029084877
Atomization energy at 298.15 K (kcal/mol): -1619.189710605
Atomization enthalpy at 298.15 K (kcal/mol): -1628.080258117
Atomization free energy at 298.15 K (kcal/mol): -1501.384935999