Molecule SMILES: CC1C2CC3CC3(C)C12
Rotational constants A, B, C (GHz): 2.37793, 1.71782, 1.34436
Dipole moment mu (Debye): 0.1207
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1093.3749
Zero-point vibrational energy (Hartree): 0.207351
Internal energy at 0 K (Hartree): -351.152986
Internal energy at 298.15 K (Hartree): -351.144455
Enthalpy at 298.15 K (Hartree): -351.143511
Free energy at 298.15 K (Hartree): -351.185368
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -2213.987293944
Atomization energy at 298.15 K (kcal/mol): -2229.0763753581
Atomization enthalpy at 298.15 K (kcal/mol): -2242.117267396
Atomization free energy at 298.15 K (kcal/mol): -2058.566492333