Molecule SMILES: C1C2CC3(CC4CC34)C12
Rotational constants A, B, C (GHz): 3.81871, 1.276, 1.25802
Dipole moment mu (Debye): 0.3012
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1110.0026
Zero-point vibrational energy (Hartree): 0.184148
Internal energy at 0 K (Hartree): -349.893713
Internal energy at 298.15 K (Hartree): -349.886308
Enthalpy at 298.15 K (Hartree): -349.885364
Free energy at 298.15 K (Hartree): -349.925317
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -2051.633772901
Atomization energy at 298.15 K (kcal/mol): -2065.6523239611
Atomization enthalpy at 298.15 K (kcal/mol): -2077.507223989
Atomization free energy at 298.15 K (kcal/mol): -1909.0957310601