Molecule SMILES: C1CCC2(C1)CCC=C2
Rotational constants A, B, C (GHz): 3.38291, 1.19664, 1.17091
Dipole moment mu (Debye): 0.1245
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1210.3057
Zero-point vibrational energy (Hartree): 0.208898
Internal energy at 0 K (Hartree): -351.187491
Internal energy at 298.15 K (Hartree): -351.179176
Enthalpy at 298.15 K (Hartree): -351.178232
Free energy at 298.15 K (Hartree): -351.220836
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -2235.6394919891
Atomization energy at 298.15 K (kcal/mol): -2250.8641153471
Atomization enthalpy at 298.15 K (kcal/mol): -2263.905007385
Atomization free energy at 298.15 K (kcal/mol): -2080.8229815451