Molecule SMILES: CC1CC1C1CCC=C1
Rotational constants A, B, C (GHz): 3.49141, 1.00244, 0.85219
Dipole moment mu (Debye): 0.2189
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1445.2522
Zero-point vibrational energy (Hartree): 0.206896
Internal energy at 0 K (Hartree): -351.159303
Internal energy at 298.15 K (Hartree): -351.150272
Enthalpy at 298.15 K (Hartree): -351.149328
Free energy at 298.15 K (Hartree): -351.193449
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -2217.9512682971
Atomization energy at 298.15 K (kcal/mol): -2232.7265952111
Atomization enthalpy at 298.15 K (kcal/mol): -2245.767487249
Atomization free energy at 298.15 K (kcal/mol): -2063.637392562