Molecule SMILES: CC(C)C1CC=C(C)C1
Rotational constants A, B, C (GHz): 3.30799, 0.94668, 0.76819
Dipole moment mu (Debye): 0.2375
Isotropic polarizability alpha (Bohr^3): 95.32
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1592.7551
Zero-point vibrational energy (Hartree): 0.22843
Internal energy at 0 K (Hartree): -352.389552
Internal energy at 298.15 K (Hartree): -352.379355
Enthalpy at 298.15 K (Hartree): -352.37841
Free energy at 298.15 K (Hartree): -352.424386
Heat capacity at 298.15 K (cal/mol K): 38.931
Atomization energy at 0 K (kcal/mol): -2362.091968124
Atomization energy at 298.15 K (kcal/mol): -2377.9127250321
Atomization enthalpy at 298.15 K (kcal/mol): -2392.138981571
Atomization free energy at 298.15 K (kcal/mol): -2194.8388568091