Molecule SMILES: CC1=CC2(C)CC1C=C2
Rotational constants A, B, C (GHz): 2.86641, 1.53914, 1.28942
Dipole moment mu (Debye): 0.282
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1098.823
Zero-point vibrational energy (Hartree): 0.183156
Internal energy at 0 K (Hartree): -349.959349
Internal energy at 298.15 K (Hartree): -349.951205
Enthalpy at 298.15 K (Hartree): -349.95026
Free energy at 298.15 K (Hartree): -349.991296
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -2092.820953625
Atomization energy at 298.15 K (kcal/mol): -2106.3757755341
Atomization enthalpy at 298.15 K (kcal/mol): -2118.230048053
Atomization free energy at 298.15 K (kcal/mol): -1950.498147371