Molecule SMILES: CC1C2C=CC1(C)C2C
Rotational constants A, B, C (GHz): 2.06709, 1.62196, 1.48555
Dipole moment mu (Debye): 0.2924
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1114.9252
Zero-point vibrational energy (Hartree): 0.205193
Internal energy at 0 K (Hartree): -351.13429
Internal energy at 298.15 K (Hartree): -351.125157
Enthalpy at 298.15 K (Hartree): -351.124213
Free energy at 298.15 K (Hartree): -351.167094
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -2202.2553856801
Atomization energy at 298.15 K (kcal/mol): -2216.9667066761
Atomization enthalpy at 298.15 K (kcal/mol): -2230.007598714
Atomization free energy at 298.15 K (kcal/mol): -2047.0993928671