Molecule SMILES: COC1(C)CCOC1
Rotational constants A, B, C (GHz): 3.49901, 1.51118, 1.48171
Dipole moment mu (Debye): 1.0289
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 985.6545
Zero-point vibrational energy (Hartree): 0.17683
Internal energy at 0 K (Hartree): -386.134928
Internal energy at 298.15 K (Hartree): -386.126368
Enthalpy at 298.15 K (Hartree): -386.125424
Free energy at 298.15 K (Hartree): -386.168321
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1833.4947017581
Atomization energy at 298.15 K (kcal/mol): -1845.898044652
Atomization enthalpy at 298.15 K (kcal/mol): -1857.160576184
Atomization free energy at 298.15 K (kcal/mol): -1700.6943445791