Molecule SMILES: O=C1OCC2CCCC12
Rotational constants A, B, C (GHz): 2.54948, 1.76218, 1.25887
Dipole moment mu (Debye): 4.3043
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1030.8816
Zero-point vibrational energy (Hartree): 0.162845
Internal energy at 0 K (Hartree): -423.095122
Internal energy at 298.15 K (Hartree): -423.087711
Enthalpy at 298.15 K (Hartree): -423.086766
Free energy at 298.15 K (Hartree): -423.127895
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1905.0106474701
Atomization energy at 298.15 K (kcal/mol): -1917.24707297
Atomization enthalpy at 298.15 K (kcal/mol): -1927.915353479
Atomization free energy at 298.15 K (kcal/mol): -1776.065078078