Molecule SMILES: CC12CC3C(CCC1)C23
Rotational constants A, B, C (GHz): 2.48631, 1.81063, 1.36811
Dipole moment mu (Debye): 0.1398
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1063.6241
Zero-point vibrational energy (Hartree): 0.208858
Internal energy at 0 K (Hartree): -351.15037
Internal energy at 298.15 K (Hartree): -351.142629
Enthalpy at 298.15 K (Hartree): -351.141685
Free energy at 298.15 K (Hartree): -351.181841
Heat capacity at 298.15 K (cal/mol K): 32.844
Atomization energy at 0 K (kcal/mol): -2212.3457304001
Atomization energy at 298.15 K (kcal/mol): -2227.9305439241
Atomization enthalpy at 298.15 K (kcal/mol): -2240.971435962
Atomization free energy at 298.15 K (kcal/mol): -2056.3532680901