Molecule SMILES: CC1C2CC3CC2CC13
Rotational constants A, B, C (GHz): 2.91333, 1.76972, 1.52939
Dipole moment mu (Debye): 0.0831
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3645
Electronic spatial extent r2 (Bohr^2): 1000.7433
Zero-point vibrational energy (Hartree): 0.211762
Internal energy at 0 K (Hartree): -351.155965
Internal energy at 298.15 K (Hartree): -351.149185
Enthalpy at 298.15 K (Hartree): -351.148241
Free energy at 298.15 K (Hartree): -351.186649
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -2215.856643255
Atomization energy at 298.15 K (kcal/mol): -2232.0444929281
Atomization enthalpy at 298.15 K (kcal/mol): -2245.085384966
Atomization free energy at 298.15 K (kcal/mol): -2059.370331362