Molecule SMILES: CCC1=CCC(C)CC1
Rotational constants A, B, C (GHz): 3.68359, 0.89137, 0.7876
Dipole moment mu (Debye): 0.2055
Isotropic polarizability alpha (Bohr^3): 96.1
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1601.4536
Zero-point vibrational energy (Hartree): 0.229935
Internal energy at 0 K (Hartree): -352.393623
Internal energy at 298.15 K (Hartree): -352.383811
Enthalpy at 298.15 K (Hartree): -352.382867
Free energy at 298.15 K (Hartree): -352.428174
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2364.646557263
Atomization energy at 298.15 K (kcal/mol): -2380.7089051361
Atomization enthalpy at 298.15 K (kcal/mol): -2394.935789184
Atomization free energy at 298.15 K (kcal/mol): -2197.2158609011