Molecule SMILES: CCC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.46594, 0.89608, 0.82171
Dipole moment mu (Debye): 0.1698
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1514.788
Zero-point vibrational energy (Hartree): 0.206366
Internal energy at 0 K (Hartree): -351.162433
Internal energy at 298.15 K (Hartree): -351.153336
Enthalpy at 298.15 K (Hartree): -351.152392
Free energy at 298.15 K (Hartree): -351.196526
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -2219.9153714671
Atomization energy at 298.15 K (kcal/mol): -2234.6492827871
Atomization enthalpy at 298.15 K (kcal/mol): -2247.690174825
Atomization free energy at 298.15 K (kcal/mol): -2065.5682377551