Molecule SMILES: CC1=C(C2(CC1)CC2)C
Rotational constants A, B, C (GHz): 2.57103, 1.42825, 1.02284
Dipole moment mu (Debye): 0.216
Isotropic polarizability alpha (Bohr^3): 94.33
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1267.4218
Zero-point vibrational energy (Hartree): 0.205518
Internal energy at 0 K (Hartree): -351.174364
Internal energy at 298.15 K (Hartree): -351.164866
Enthalpy at 298.15 K (Hartree): -351.163922
Free energy at 298.15 K (Hartree): -351.208289
Heat capacity at 298.15 K (cal/mol K): 36.605
Atomization energy at 0 K (kcal/mol): -2227.4021813461
Atomization energy at 298.15 K (kcal/mol): -2241.8844615571
Atomization enthalpy at 298.15 K (kcal/mol): -2254.925353595
Atomization free energy at 298.15 K (kcal/mol): -2072.949626122