Molecule SMILES: CC1CC=C(C)C11CC1
Rotational constants A, B, C (GHz): 2.04339, 1.7252, 1.19529
Dipole moment mu (Debye): 0.2072
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1180.3356
Zero-point vibrational energy (Hartree): 0.20589
Internal energy at 0 K (Hartree): -351.168875
Internal energy at 298.15 K (Hartree): -351.159698
Enthalpy at 298.15 K (Hartree): -351.158753
Free energy at 298.15 K (Hartree): -351.202246
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -2223.9577844451
Atomization energy at 298.15 K (kcal/mol): -2238.6414950451
Atomization enthalpy at 298.15 K (kcal/mol): -2251.681759574
Atomization free energy at 298.15 K (kcal/mol): -2069.1575892351