Molecule SMILES: CC12CC1(C)C1CC2C1
Rotational constants A, B, C (GHz): 2.30359, 1.8232, 1.53377
Dipole moment mu (Debye): 0.158
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1040.451
Zero-point vibrational energy (Hartree): 0.207197
Internal energy at 0 K (Hartree): -351.128717
Internal energy at 298.15 K (Hartree): -351.120495
Enthalpy at 298.15 K (Hartree): -351.119551
Free energy at 298.15 K (Hartree): -351.160639
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -2198.758278023
Atomization energy at 298.15 K (kcal/mol): -2214.0412597181
Atomization enthalpy at 298.15 K (kcal/mol): -2227.082151756
Atomization free energy at 298.15 K (kcal/mol): -2043.0488222721