Molecule SMILES: CC1C2CC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.15895, 1.41813, 1.32289
Dipole moment mu (Debye): 0.1425
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1117.8266
Zero-point vibrational energy (Hartree): 0.206904
Internal energy at 0 K (Hartree): -351.128569
Internal energy at 298.15 K (Hartree): -351.120343
Enthalpy at 298.15 K (Hartree): -351.119398
Free energy at 298.15 K (Hartree): -351.16059
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2198.6654066911
Atomization energy at 298.15 K (kcal/mol): -2213.9458783501
Atomization enthalpy at 298.15 K (kcal/mol): -2226.986142879
Atomization free energy at 298.15 K (kcal/mol): -2043.0180743311