Molecule SMILES: CC(C)CC1CCC=C1
Rotational constants A, B, C (GHz): 3.63985, 0.78048, 0.7647
Dipole moment mu (Debye): 0.1032
Isotropic polarizability alpha (Bohr^3): 95.25
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1685.1639
Zero-point vibrational energy (Hartree): 0.229082
Internal energy at 0 K (Hartree): -352.380847
Internal energy at 298.15 K (Hartree): -352.370772
Enthalpy at 298.15 K (Hartree): -352.369828
Free energy at 298.15 K (Hartree): -352.416653
Heat capacity at 298.15 K (cal/mol K): 37.965
Atomization energy at 0 K (kcal/mol): -2356.6295022791
Atomization energy at 298.15 K (kcal/mol): -2372.5268152851
Atomization enthalpy at 298.15 K (kcal/mol): -2386.753699333
Atomization free energy at 298.15 K (kcal/mol): -2189.9863297121