Molecule SMILES: CCC1(C)OC11CCC1
Rotational constants A, B, C (GHz): 3.09043, 1.11047, 0.97072
Dipole moment mu (Debye): 1.6683
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1359.2628
Zero-point vibrational energy (Hartree): 0.203781
Internal energy at 0 K (Hartree): -388.279274
Internal energy at 298.15 K (Hartree): -388.269311
Enthalpy at 298.15 K (Hartree): -388.268367
Free energy at 298.15 K (Hartree): -388.314177
Heat capacity at 298.15 K (cal/mol K): 37.471
Atomization energy at 0 K (kcal/mol): -2156.558297773
Atomization energy at 298.15 K (kcal/mol): -2170.7481587901
Atomization enthalpy at 298.15 K (kcal/mol): -2183.789050828
Atomization free energy at 298.15 K (kcal/mol): -2002.463422679