Molecule SMILES: C1C2CC3(CCC3)CC12
Rotational constants A, B, C (GHz): 3.48555, 1.2462, 1.22166
Dipole moment mu (Debye): 0.1853
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1165.6155
Zero-point vibrational energy (Hartree): 0.208592
Internal energy at 0 K (Hartree): -351.149075
Internal energy at 298.15 K (Hartree): -351.141239
Enthalpy at 298.15 K (Hartree): -351.140295
Free energy at 298.15 K (Hartree): -351.181122
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -2211.533106245
Atomization energy at 298.15 K (kcal/mol): -2227.0583064141
Atomization enthalpy at 298.15 K (kcal/mol): -2240.099198452
Atomization free energy at 298.15 K (kcal/mol): -2055.9020891191