Molecule SMILES: CC1C2C(C)C1C2C
Rotational constants A, B, C (GHz): 3.24271, 1.71439, 1.32278
Dipole moment mu (Debye): 0.0337
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.1006
HOMO-LUMO gap (Hartree): 0.3808
Electronic spatial extent r2 (Bohr^2): 1046.2616
Zero-point vibrational energy (Hartree): 0.200107
Internal energy at 0 K (Hartree): -313.015813
Internal energy at 298.15 K (Hartree): -313.006978
Enthalpy at 298.15 K (Hartree): -313.006033
Free energy at 298.15 K (Hartree): -313.049201
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -2031.758052835
Atomization energy at 298.15 K (kcal/mol): -2045.7671912601
Atomization enthalpy at 298.15 K (kcal/mol): -2058.215087293
Atomization free energy at 298.15 K (kcal/mol): -1886.095643683