Molecule SMILES: CC(C)C1CCC(C)=C1
Rotational constants A, B, C (GHz): 3.16052, 0.96304, 0.77609
Dipole moment mu (Debye): 0.3092
Isotropic polarizability alpha (Bohr^3): 96.56
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1589.2967
Zero-point vibrational energy (Hartree): 0.228488
Internal energy at 0 K (Hartree): -352.389272
Internal energy at 298.15 K (Hartree): -352.37902
Enthalpy at 298.15 K (Hartree): -352.378076
Free energy at 298.15 K (Hartree): -352.424275
Heat capacity at 298.15 K (cal/mol K): 38.968
Atomization energy at 0 K (kcal/mol): -2361.916265604
Atomization energy at 298.15 K (kcal/mol): -2377.7025095171
Atomization enthalpy at 298.15 K (kcal/mol): -2391.929393565
Atomization free energy at 298.15 K (kcal/mol): -2194.7692033101