Molecule SMILES: CCCC1CC=C(C)C1
Rotational constants A, B, C (GHz): 4.88373, 0.69223, 0.63223
Dipole moment mu (Debye): 0.2125
Isotropic polarizability alpha (Bohr^3): 96.02
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1890.1867
Zero-point vibrational energy (Hartree): 0.228924
Internal energy at 0 K (Hartree): -352.389167
Internal energy at 298.15 K (Hartree): -352.378931
Enthalpy at 298.15 K (Hartree): -352.377987
Free energy at 298.15 K (Hartree): -352.424672
Heat capacity at 298.15 K (cal/mol K): 38.255
Atomization energy at 0 K (kcal/mol): -2361.850377159
Atomization energy at 298.15 K (kcal/mol): -2377.6466612161
Atomization enthalpy at 298.15 K (kcal/mol): -2391.873545264
Atomization free energy at 298.15 K (kcal/mol): -2195.018324383