Molecule SMILES: c1coc2c1CCCO2
Rotational constants A, B, C (GHz): 3.45011, 1.59969, 1.1346
Dipole moment mu (Debye): 2.1421
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1042.6473
Zero-point vibrational energy (Hartree): 0.139334
Internal energy at 0 K (Hartree): -421.864567
Internal energy at 298.15 K (Hartree): -421.857738
Enthalpy at 298.15 K (Hartree): -421.856793
Free energy at 298.15 K (Hartree): -421.895723
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -1760.6779298891
Atomization energy at 298.15 K (kcal/mol): -1771.5024601391
Atomization enthalpy at 298.15 K (kcal/mol): -1780.984748638
Atomization free energy at 298.15 K (kcal/mol): -1644.0886402161