Molecule SMILES: CC1C2C3C2C1(C)C3C
Rotational constants A, B, C (GHz): 2.26532, 1.63866, 1.39867
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1111.9188
Zero-point vibrational energy (Hartree): 0.205332
Internal energy at 0 K (Hartree): -351.119602
Internal energy at 298.15 K (Hartree): -351.110659
Enthalpy at 298.15 K (Hartree): -351.109715
Free energy at 298.15 K (Hartree): -351.152282
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -2193.038533488
Atomization energy at 298.15 K (kcal/mol): -2207.8690811941
Atomization enthalpy at 298.15 K (kcal/mol): -2220.909973232
Atomization free energy at 298.15 K (kcal/mol): -2037.8047295591