Molecule SMILES: CC1CCCC2CC2O1
Rotational constants A, B, C (GHz): 2.46423, 1.49869, 1.02793
Dipole moment mu (Debye): 1.1671
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1241.9692
Zero-point vibrational energy (Hartree): 0.207455
Internal energy at 0 K (Hartree): -388.2928
Internal energy at 298.15 K (Hartree): -388.284268
Enthalpy at 298.15 K (Hartree): -388.283324
Free energy at 298.15 K (Hartree): -388.325424
Heat capacity at 298.15 K (cal/mol K): 34.467
Atomization energy at 0 K (kcal/mol): -2165.0459845071
Atomization energy at 298.15 K (kcal/mol): -2180.1338109031
Atomization enthalpy at 298.15 K (kcal/mol): -2193.174702941
Atomization free energy at 298.15 K (kcal/mol): -2009.5210164021