Molecule SMILES: C1C2CC3CC3C12
Rotational constants A, B, C (GHz): 4.62155, 3.03741, 2.43263
Dipole moment mu (Debye): 0.3157
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 627.5276
Zero-point vibrational energy (Hartree): 0.151376
Internal energy at 0 K (Hartree): -272.562906
Internal energy at 298.15 K (Hartree): -272.557364
Enthalpy at 298.15 K (Hartree): -272.55642
Free energy at 298.15 K (Hartree): -272.591766
Heat capacity at 298.15 K (cal/mol K): 23.299
Atomization energy at 0 K (kcal/mol): -1652.088124948
Atomization energy at 298.15 K (kcal/mol): -1663.720259281
Atomization enthalpy at 298.15 K (kcal/mol): -1673.204430307
Atomization free energy at 298.15 K (kcal/mol): -1539.453396993