Molecule SMILES: COC12CC1CCC2C
Rotational constants A, B, C (GHz): 2.09585, 1.5813, 1.23194
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1178.3193
Zero-point vibrational energy (Hartree): 0.206047
Internal energy at 0 K (Hartree): -388.288122
Internal energy at 298.15 K (Hartree): -388.278855
Enthalpy at 298.15 K (Hartree): -388.277911
Free energy at 298.15 K (Hartree): -388.321821
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -2162.110497405
Atomization energy at 298.15 K (kcal/mol): -2176.7371046861
Atomization enthalpy at 298.15 K (kcal/mol): -2189.777996724
Atomization free energy at 298.15 K (kcal/mol): -2007.2601014751