Molecule SMILES: CC1CC11CC=CC1C
Rotational constants A, B, C (GHz): 2.5038, 1.36981, 1.13301
Dipole moment mu (Debye): 0.1359
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1227.9291
Zero-point vibrational energy (Hartree): 0.205956
Internal energy at 0 K (Hartree): -351.162436
Internal energy at 298.15 K (Hartree): -351.153267
Enthalpy at 298.15 K (Hartree): -351.152323
Free energy at 298.15 K (Hartree): -351.196085
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -2219.9172539941
Atomization energy at 298.15 K (kcal/mol): -2234.6059846661
Atomization enthalpy at 298.15 K (kcal/mol): -2247.646876704
Atomization free energy at 298.15 K (kcal/mol): -2065.291506286