Molecule SMILES: C1C2CCCC1C=C2
Rotational constants A, B, C (GHz): 2.84702, 2.56654, 2.09046
Dipole moment mu (Debye): 0.1786
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 789.5323
Zero-point vibrational energy (Hartree): 0.181982
Internal energy at 0 K (Hartree): -311.894825
Internal energy at 298.15 K (Hartree): -311.888616
Enthalpy at 298.15 K (Hartree): -311.887671
Free energy at 298.15 K (Hartree): -311.924571
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1956.1796138571
Atomization energy at 298.15 K (kcal/mol): -1970.0594854281
Atomization enthalpy at 298.15 K (kcal/mol): -1981.321389451
Atomization free energy at 298.15 K (kcal/mol): -1821.6027786991