Molecule SMILES: CC12CC1C=CC21CC1
Rotational constants A, B, C (GHz): 2.40424, 1.83904, 1.32666
Dipole moment mu (Debye): 0.3004
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1053.867
Zero-point vibrational energy (Hartree): 0.183379
Internal energy at 0 K (Hartree): -349.944629
Internal energy at 298.15 K (Hartree): -349.936609
Enthalpy at 298.15 K (Hartree): -349.935665
Free energy at 298.15 K (Hartree): -349.976482
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -2083.5840211451
Atomization energy at 298.15 K (kcal/mol): -2097.2166541701
Atomization enthalpy at 298.15 K (kcal/mol): -2109.071554198
Atomization free energy at 298.15 K (kcal/mol): -1941.202229045