Molecule SMILES: C1CC1OCC2COC2
Rotational constants A, B, C (GHz): 4.68661, 0.71775, 0.69734
Dipole moment mu (Debye): 1.9853
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1686.0102
Zero-point vibrational energy (Hartree): 0.181819
Internal energy at 0 K (Hartree): -424.172836
Internal energy at 298.15 K (Hartree): -424.163555
Enthalpy at 298.15 K (Hartree): -424.162611
Free energy at 298.15 K (Hartree): -424.208817
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1953.4342619821
Atomization energy at 298.15 K (kcal/mol): -1966.2743511401
Atomization enthalpy at 298.15 K (kcal/mol): -1978.129251168
Atomization free energy at 298.15 K (kcal/mol): -1813.13077969