Molecule SMILES: CC1COCC1C1CC1
Rotational constants A, B, C (GHz): 2.38948, 1.37571, 1.00434
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1275.8174
Zero-point vibrational energy (Hartree): 0.20676
Internal energy at 0 K (Hartree): -388.283527
Internal energy at 298.15 K (Hartree): -388.274315
Enthalpy at 298.15 K (Hartree): -388.273371
Free energy at 298.15 K (Hartree): -388.317883
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -2159.22709355
Atomization energy at 298.15 K (kcal/mol): -2173.888213826
Atomization enthalpy at 298.15 K (kcal/mol): -2186.929105864
Atomization free energy at 298.15 K (kcal/mol): -2004.788971033