Molecule SMILES: CC1C2C3CC(C)C1C23
Rotational constants A, B, C (GHz): 2.25231, 1.8333, 1.38524
Dipole moment mu (Debye): 0.2431
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1075.016
Zero-point vibrational energy (Hartree): 0.208134
Internal energy at 0 K (Hartree): -351.142356
Internal energy at 298.15 K (Hartree): -351.134275
Enthalpy at 298.15 K (Hartree): -351.133331
Free energy at 298.15 K (Hartree): -351.174243
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -2207.3168732741
Atomization energy at 298.15 K (kcal/mol): -2222.6883337381
Atomization enthalpy at 298.15 K (kcal/mol): -2235.729225776
Atomization free energy at 298.15 K (kcal/mol): -2051.585454708