Molecule SMILES: CC1=CCC(C1)(C)C
Rotational constants A, B, C (GHz): 3.57921, 1.43551, 1.3424
Dipole moment mu (Debye): 0.2497
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1081.1796
Zero-point vibrational energy (Hartree): 0.19971
Internal energy at 0 K (Hartree): -313.102811
Internal energy at 298.15 K (Hartree): -313.093992
Enthalpy at 298.15 K (Hartree): -313.093048
Free energy at 298.15 K (Hartree): -313.135424
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -2086.350080817
Atomization energy at 298.15 K (kcal/mol): -2100.3692593861
Atomization enthalpy at 298.15 K (kcal/mol): -2112.817782928
Atomization free energy at 298.15 K (kcal/mol): -1940.20135219