Molecule SMILES: COC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.73234, 1.37349, 1.3194
Dipole moment mu (Debye): 1.0046
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1142.4014
Zero-point vibrational energy (Hartree): 0.208971
Internal energy at 0 K (Hartree): -388.307104
Internal energy at 298.15 K (Hartree): -388.298816
Enthalpy at 298.15 K (Hartree): -388.297872
Free energy at 298.15 K (Hartree): -388.33987
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -2174.021873243
Atomization energy at 298.15 K (kcal/mol): -2189.2628118351
Atomization enthalpy at 298.15 K (kcal/mol): -2202.303703873
Atomization free energy at 298.15 K (kcal/mol): -2018.5860114161