Molecule SMILES: C1CC2COCCC1O2
Rotational constants A, B, C (GHz): 2.38192, 1.90501, 1.44186
Dipole moment mu (Debye): 0.8212
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1000.9253
Zero-point vibrational energy (Hartree): 0.186848
Internal energy at 0 K (Hartree): -424.240101
Internal energy at 298.15 K (Hartree): -424.232841
Enthalpy at 298.15 K (Hartree): -424.231897
Free energy at 298.15 K (Hartree): -424.271536
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1995.6436548671
Atomization energy at 298.15 K (kcal/mol): -2009.751939714
Atomization enthalpy at 298.15 K (kcal/mol): -2021.606839742
Atomization free energy at 298.15 K (kcal/mol): -1852.4875166611