Molecule SMILES: CCC1=CC2CC2(C)C1
Rotational constants A, B, C (GHz): 3.33734, 1.05982, 0.91225
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1409.5427
Zero-point vibrational energy (Hartree): 0.205859
Internal energy at 0 K (Hartree): -351.170384
Internal energy at 298.15 K (Hartree): -351.161124
Enthalpy at 298.15 K (Hartree): -351.16018
Free energy at 298.15 K (Hartree): -351.204222
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2224.9046955261
Atomization energy at 298.15 K (kcal/mol): -2239.5363228791
Atomization enthalpy at 298.15 K (kcal/mol): -2252.577214917
Atomization free energy at 298.15 K (kcal/mol): -2070.3975470191