Molecule SMILES: CC1CC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.64181, 1.69523, 1.45371
Dipole moment mu (Debye): 0.0967
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1063.788
Zero-point vibrational energy (Hartree): 0.221954
Internal energy at 0 K (Hartree): -314.277174
Internal energy at 298.15 K (Hartree): -314.267481
Enthalpy at 298.15 K (Hartree): -314.266537
Free energy at 298.15 K (Hartree): -314.310483
Heat capacity at 298.15 K (cal/mol K): 37.429
Atomization energy at 0 K (kcal/mol): -2195.42181267
Atomization energy at 298.15 K (kcal/mol): -2210.669653861
Atomization enthalpy at 298.15 K (kcal/mol): -2224.304169413
Atomization free energy at 298.15 K (kcal/mol): -2036.338868535