Molecule SMILES: CC1C(C)C11C2CC1C2
Rotational constants A, B, C (GHz): 2.6446, 1.43731, 1.15929
Dipole moment mu (Debye): 0.054
Isotropic polarizability alpha (Bohr^3): 90.72
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1193.5804
Zero-point vibrational energy (Hartree): 0.205892
Internal energy at 0 K (Hartree): -351.091095
Internal energy at 298.15 K (Hartree): -351.082198
Enthalpy at 298.15 K (Hartree): -351.081254
Free energy at 298.15 K (Hartree): -351.124245
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -2175.150134425
Atomization energy at 298.15 K (kcal/mol): -2190.0095475451
Atomization enthalpy at 298.15 K (kcal/mol): -2203.050439583
Atomization free energy at 298.15 K (kcal/mol): -2020.211259726