Molecule SMILES: CC1OCOC1C1CC1
Rotational constants A, B, C (GHz): 2.95339, 1.22094, 0.96984
Dipole moment mu (Debye): 1.4257
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1275.6886
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -424.215714
Internal energy at 298.15 K (Hartree): -424.206827
Enthalpy at 298.15 K (Hartree): -424.205883
Free energy at 298.15 K (Hartree): -424.250027
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1980.340592884
Atomization energy at 298.15 K (kcal/mol): -1993.427920588
Atomization enthalpy at 298.15 K (kcal/mol): -2005.282820616
Atomization free energy at 298.15 K (kcal/mol): -1838.99042558