Molecule SMILES: COC1(C)OCC2CC12
Rotational constants A, B, C (GHz): 2.79318, 1.40829, 1.31596
Dipole moment mu (Debye): 1.2277
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1108.7377
Zero-point vibrational energy (Hartree): 0.181789
Internal energy at 0 K (Hartree): -424.218867
Internal energy at 298.15 K (Hartree): -424.209889
Enthalpy at 298.15 K (Hartree): -424.208944
Free energy at 298.15 K (Hartree): -424.252298
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1982.319128761
Atomization energy at 298.15 K (kcal/mol): -1995.349353146
Atomization enthalpy at 298.15 K (kcal/mol): -2007.203625665
Atomization free energy at 298.15 K (kcal/mol): -1840.4154985191