Molecule SMILES: CC1COCCC(C)=C1
Rotational constants A, B, C (GHz): 2.17132, 1.46417, 1.03654
Dipole moment mu (Debye): 1.1084
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1275.951
Zero-point vibrational energy (Hartree): 0.206558
Internal energy at 0 K (Hartree): -388.303334
Internal energy at 298.15 K (Hartree): -388.294006
Enthalpy at 298.15 K (Hartree): -388.293062
Free energy at 298.15 K (Hartree): -388.337129
Heat capacity at 298.15 K (cal/mol K): 35.931
Atomization energy at 0 K (kcal/mol): -2171.6561643131
Atomization energy at 298.15 K (kcal/mol): -2186.2444935451
Atomization enthalpy at 298.15 K (kcal/mol): -2199.285385583
Atomization free energy at 298.15 K (kcal/mol): -2016.866009247