Molecule SMILES: CC1(C)CC2CC2C=C1
Rotational constants A, B, C (GHz): 2.88369, 1.33884, 1.21582
Dipole moment mu (Debye): 0.263
Isotropic polarizability alpha (Bohr^3): 90.79
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1179.5603
Zero-point vibrational energy (Hartree): 0.206878
Internal energy at 0 K (Hartree): -351.164713
Internal energy at 298.15 K (Hartree): -351.15601
Enthalpy at 298.15 K (Hartree): -351.155066
Free energy at 298.15 K (Hartree): -351.197291
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -2221.346091987
Atomization energy at 298.15 K (kcal/mol): -2236.3272418531
Atomization enthalpy at 298.15 K (kcal/mol): -2249.368133891
Atomization free energy at 298.15 K (kcal/mol): -2066.0482821401