Molecule SMILES: CC1C2C1C1(C)C(C)C21
Rotational constants A, B, C (GHz): 2.41929, 1.38858, 1.10604
Dipole moment mu (Debye): 0.1757
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1256.4799
Zero-point vibrational energy (Hartree): 0.204479
Internal energy at 0 K (Hartree): -351.087471
Internal energy at 298.15 K (Hartree): -351.077974
Enthalpy at 298.15 K (Hartree): -351.07703
Free energy at 298.15 K (Hartree): -351.121037
Heat capacity at 298.15 K (cal/mol K): 37.041
Atomization energy at 0 K (kcal/mol): -2172.876041809
Atomization energy at 298.15 K (kcal/mol): -2187.3589495291
Atomization enthalpy at 298.15 K (kcal/mol): -2200.399841567
Atomization free energy at 298.15 K (kcal/mol): -2018.1982108541