Molecule SMILES: CC1CC2(CC2)C=C1C
Rotational constants A, B, C (GHz): 2.89263, 1.19902, 0.94522
Dipole moment mu (Debye): 0.334
Isotropic polarizability alpha (Bohr^3): 94.56
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1354.1978
Zero-point vibrational energy (Hartree): 0.20555
Internal energy at 0 K (Hartree): -351.170323
Internal energy at 298.15 K (Hartree): -351.160977
Enthalpy at 298.15 K (Hartree): -351.160033
Free energy at 298.15 K (Hartree): -351.20421
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -2224.866417477
Atomization energy at 298.15 K (kcal/mol): -2239.4440790561
Atomization enthalpy at 298.15 K (kcal/mol): -2252.484971094
Atomization free energy at 298.15 K (kcal/mol): -2070.390016911