Molecule SMILES: C1C2CCOCCC1O2
Rotational constants A, B, C (GHz): 2.12832, 2.09425, 1.32896
Dipole moment mu (Debye): 0.5634
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1032.5173
Zero-point vibrational energy (Hartree): 0.185499
Internal energy at 0 K (Hartree): -424.212239
Internal energy at 298.15 K (Hartree): -424.204566
Enthalpy at 298.15 K (Hartree): -424.203622
Free energy at 298.15 K (Hartree): -424.244123
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1978.1599991091
Atomization energy at 298.15 K (kcal/mol): -1992.009122739
Atomization enthalpy at 298.15 K (kcal/mol): -2003.864022767
Atomization free energy at 298.15 K (kcal/mol): -1835.285612444