Molecule SMILES: CC(C)C1=CCCC1
Rotational constants A, B, C (GHz): 3.81595, 1.25501, 1.21834
Dipole moment mu (Debye): 0.1827
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1159.2211
Zero-point vibrational energy (Hartree): 0.200811
Internal energy at 0 K (Hartree): -313.098227
Internal energy at 298.15 K (Hartree): -313.089337
Enthalpy at 298.15 K (Hartree): -313.088393
Free energy at 298.15 K (Hartree): -313.131826
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -2083.473579561
Atomization energy at 298.15 K (kcal/mol): -2097.4482049911
Atomization enthalpy at 298.15 K (kcal/mol): -2109.896728533
Atomization free energy at 298.15 K (kcal/mol): -1937.943574808