Molecule SMILES: C1CCC2(CC2)C=CC1
Rotational constants A, B, C (GHz): 2.72499, 1.3636, 1.04708
Dipole moment mu (Debye): 0.3317
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1245.9483
Zero-point vibrational energy (Hartree): 0.208408
Internal energy at 0 K (Hartree): -351.160392
Internal energy at 298.15 K (Hartree): -351.151969
Enthalpy at 298.15 K (Hartree): -351.151025
Free energy at 298.15 K (Hartree): -351.193646
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -2218.634625598
Atomization energy at 298.15 K (kcal/mol): -2233.7914779841
Atomization enthalpy at 298.15 K (kcal/mol): -2246.832370022
Atomization free energy at 298.15 K (kcal/mol): -2063.7610118351