Molecule SMILES: O=C1COCCC11CO1
Rotational constants A, B, C (GHz): 2.57361, 1.66663, 1.13516
Dipole moment mu (Debye): 3.6098
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1058.4245
Zero-point vibrational energy (Hartree): 0.13602
Internal energy at 0 K (Hartree): -458.95458
Internal energy at 298.15 K (Hartree): -458.946811
Enthalpy at 298.15 K (Hartree): -458.945867
Free energy at 298.15 K (Hartree): -458.987177
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1680.4860447431
Atomization energy at 298.15 K (kcal/mol): -1690.720089024
Atomization enthalpy at 298.15 K (kcal/mol): -1700.203005032
Atomization free energy at 298.15 K (kcal/mol): -1564.544971867