Molecule SMILES: COC1CC2(C1)COC2
Rotational constants A, B, C (GHz): 5.05469, 0.81593, 0.80621
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1500.0525
Zero-point vibrational energy (Hartree): 0.181542
Internal energy at 0 K (Hartree): -424.180003
Internal energy at 298.15 K (Hartree): -424.170837
Enthalpy at 298.15 K (Hartree): -424.169893
Free energy at 298.15 K (Hartree): -424.214893
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1957.9316189851
Atomization energy at 298.15 K (kcal/mol): -1970.8438716781
Atomization enthalpy at 298.15 K (kcal/mol): -1982.698771706
Atomization free energy at 298.15 K (kcal/mol): -1816.943524374