Molecule SMILES: CC1CC2COCCC12
Rotational constants A, B, C (GHz): 2.89129, 1.34776, 1.08876
Dipole moment mu (Debye): 1.3688
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1213.3311
Zero-point vibrational energy (Hartree): 0.208619
Internal energy at 0 K (Hartree): -388.291478
Internal energy at 298.15 K (Hartree): -388.283227
Enthalpy at 298.15 K (Hartree): -388.282283
Free energy at 298.15 K (Hartree): -388.323944
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -2164.216417609
Atomization energy at 298.15 K (kcal/mol): -2179.4805740341
Atomization enthalpy at 298.15 K (kcal/mol): -2192.521466072
Atomization free energy at 298.15 K (kcal/mol): -2008.592303082