Molecule SMILES: CC1(CCC1(C)C)C
Rotational constants A, B, C (GHz): 2.38188, 1.81908, 1.79081
Dipole moment mu (Debye): 0.0443
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 996.2306
Zero-point vibrational energy (Hartree): 0.221949
Internal energy at 0 K (Hartree): -314.276806
Internal energy at 298.15 K (Hartree): -314.26739
Enthalpy at 298.15 K (Hartree): -314.266446
Free energy at 298.15 K (Hartree): -314.309393
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -2195.1908893581
Atomization energy at 298.15 K (kcal/mol): -2210.612550542
Atomization enthalpy at 298.15 K (kcal/mol): -2224.247066094
Atomization free energy at 298.15 K (kcal/mol): -2035.654883725