Molecule SMILES: CCC1CC(C)CC=C1
Rotational constants A, B, C (GHz): 3.06381, 0.98266, 0.78857
Dipole moment mu (Debye): 0.2127
Isotropic polarizability alpha (Bohr^3): 95.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1570.8513
Zero-point vibrational energy (Hartree): 0.229831
Internal energy at 0 K (Hartree): -352.388711
Internal energy at 298.15 K (Hartree): -352.378925
Enthalpy at 298.15 K (Hartree): -352.377981
Free energy at 298.15 K (Hartree): -352.423191
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2361.564233055
Atomization energy at 298.15 K (kcal/mol): -2377.6428961621
Atomization enthalpy at 298.15 K (kcal/mol): -2391.86978021
Atomization free energy at 298.15 K (kcal/mol): -2194.088983554