Molecule SMILES: CCC1=CC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.62561, 1.06535, 1.00698
Dipole moment mu (Debye): 0.158
Isotropic polarizability alpha (Bohr^3): 92.24
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1346.4335
Zero-point vibrational energy (Hartree): 0.206052
Internal energy at 0 K (Hartree): -351.13969
Internal energy at 298.15 K (Hartree): -351.130709
Enthalpy at 298.15 K (Hartree): -351.129765
Free energy at 298.15 K (Hartree): -351.173142
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -2205.64393428
Atomization energy at 298.15 K (kcal/mol): -2220.4506366441
Atomization enthalpy at 298.15 K (kcal/mol): -2233.491528682
Atomization free energy at 298.15 K (kcal/mol): -2050.894567299