Molecule SMILES: CC1C2CC2(C)C1C
Rotational constants A, B, C (GHz): 2.98682, 1.83113, 1.43899
Dipole moment mu (Debye): 0.3112
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1004.9109
Zero-point vibrational energy (Hartree): 0.199632
Internal energy at 0 K (Hartree): -313.055257
Internal energy at 298.15 K (Hartree): -313.046426
Enthalpy at 298.15 K (Hartree): -313.045482
Free energy at 298.15 K (Hartree): -313.087729
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -2056.509517831
Atomization energy at 298.15 K (kcal/mol): -2070.5211662921
Atomization enthalpy at 298.15 K (kcal/mol): -2082.969689834
Atomization free energy at 298.15 K (kcal/mol): -1910.2723104351