Molecule SMILES: CC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.15437, 2.11888, 1.47528
Dipole moment mu (Debye): 0.304
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 921.3197
Zero-point vibrational energy (Hartree): 0.179223
Internal energy at 0 K (Hartree): -311.878203
Internal energy at 298.15 K (Hartree): -311.870842
Enthalpy at 298.15 K (Hartree): -311.869898
Free energy at 298.15 K (Hartree): -311.909455
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1945.749159259
Atomization energy at 298.15 K (kcal/mol): -1958.906140462
Atomization enthalpy at 298.15 K (kcal/mol): -1970.168671994
Atomization free energy at 298.15 K (kcal/mol): -1812.117352655