Molecule SMILES: CC1CC2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.53592, 1.63466, 1.1861
Dipole moment mu (Debye): 0.2184
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1148.2148
Zero-point vibrational energy (Hartree): 0.206621
Internal energy at 0 K (Hartree): -351.122823
Internal energy at 298.15 K (Hartree): -351.114233
Enthalpy at 298.15 K (Hartree): -351.113289
Free energy at 298.15 K (Hartree): -351.155563
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -2195.059739977
Atomization energy at 298.15 K (kcal/mol): -2210.1117983601
Atomization enthalpy at 298.15 K (kcal/mol): -2223.152690398
Atomization free energy at 298.15 K (kcal/mol): -2039.863586588