Molecule SMILES: CCC1=CC2(C)CC2C1
Rotational constants A, B, C (GHz): 3.49965, 1.0119, 0.91787
Dipole moment mu (Debye): 0.2314
Isotropic polarizability alpha (Bohr^3): 92.72
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1424.8697
Zero-point vibrational energy (Hartree): 0.205852
Internal energy at 0 K (Hartree): -351.170481
Internal energy at 298.15 K (Hartree): -351.161168
Enthalpy at 298.15 K (Hartree): -351.160224
Free energy at 298.15 K (Hartree): -351.204394
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -2224.965563899
Atomization energy at 298.15 K (kcal/mol): -2239.5639332751
Atomization enthalpy at 298.15 K (kcal/mol): -2252.604825313
Atomization free energy at 298.15 K (kcal/mol): -2070.505478567