Molecule SMILES: CC1CC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 2.76882, 1.19958, 1.01852
Dipole moment mu (Debye): 0.2394
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1305.4263
Zero-point vibrational energy (Hartree): 0.206569
Internal energy at 0 K (Hartree): -351.110794
Internal energy at 298.15 K (Hartree): -351.10196
Enthalpy at 298.15 K (Hartree): -351.101016
Free energy at 298.15 K (Hartree): -351.144606
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -2187.511434216
Atomization energy at 298.15 K (kcal/mol): -2202.4103804031
Atomization enthalpy at 298.15 K (kcal/mol): -2215.451272441
Atomization free energy at 298.15 K (kcal/mol): -2032.9879704751