Molecule SMILES: CC1C2CC1C(C)C2C
Rotational constants A, B, C (GHz): 2.30788, 1.40649, 1.28255
Dipole moment mu (Debye): 0.0123
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3638
Electronic spatial extent r2 (Bohr^2): 1212.2817
Zero-point vibrational energy (Hartree): 0.230407
Internal energy at 0 K (Hartree): -352.355789
Internal energy at 298.15 K (Hartree): -352.346657
Enthalpy at 298.15 K (Hartree): -352.345713
Free energy at 298.15 K (Hartree): -352.388729
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -2340.9053817571
Atomization energy at 298.15 K (kcal/mol): -2357.3944357501
Atomization enthalpy at 298.15 K (kcal/mol): -2371.621319798
Atomization free energy at 298.15 K (kcal/mol): -2172.4637683961