Molecule SMILES: CCC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.19371, 1.15676, 0.94721
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1342.3882
Zero-point vibrational energy (Hartree): 0.206969
Internal energy at 0 K (Hartree): -388.292553
Internal energy at 298.15 K (Hartree): -388.283678
Enthalpy at 298.15 K (Hartree): -388.282734
Free energy at 298.15 K (Hartree): -388.326058
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -2164.8909897841
Atomization energy at 298.15 K (kcal/mol): -2179.7635805931
Atomization enthalpy at 298.15 K (kcal/mol): -2192.804472631
Atomization free energy at 298.15 K (kcal/mol): -2009.9188571081