Molecule SMILES: COC1CC(C1)OC
Rotational constants A, B, C (GHz): 6.12381, 0.99354, 0.9465
Dipole moment mu (Debye): 0.3662
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1297.6876
Zero-point vibrational energy (Hartree): 0.175282
Internal energy at 0 K (Hartree): -386.107357
Internal energy at 298.15 K (Hartree): -386.098286
Enthalpy at 298.15 K (Hartree): -386.097342
Free energy at 298.15 K (Hartree): -386.141404
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1816.193651119
Atomization energy at 298.15 K (kcal/mol): -1828.276336914
Atomization enthalpy at 298.15 K (kcal/mol): -1839.538868446
Atomization free energy at 298.15 K (kcal/mol): -1683.803684826