Molecule SMILES: CC1OCOC2CC1C2
Rotational constants A, B, C (GHz): 2.58546, 1.70408, 1.29533
Dipole moment mu (Debye): 1.9281
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1057.931
Zero-point vibrational energy (Hartree): 0.184676
Internal energy at 0 K (Hartree): -424.21728
Internal energy at 298.15 K (Hartree): -424.209559
Enthalpy at 298.15 K (Hartree): -424.208615
Free energy at 298.15 K (Hartree): -424.248985
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1981.3232719781
Atomization energy at 298.15 K (kcal/mol): -1995.142275176
Atomization enthalpy at 298.15 K (kcal/mol): -2006.997175204
Atomization free energy at 298.15 K (kcal/mol): -1838.336561202