Molecule SMILES: CC1C2C3C4CC4C2C13
Rotational constants A, B, C (GHz): 4.54368, 1.30555, 1.24753
Dipole moment mu (Debye): 0.1769
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.1002
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1097.0397
Zero-point vibrational energy (Hartree): 0.18523
Internal energy at 0 K (Hartree): -349.897176
Internal energy at 298.15 K (Hartree): -349.890178
Enthalpy at 298.15 K (Hartree): -349.889233
Free energy at 298.15 K (Hartree): -349.928081
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -2053.806836568
Atomization energy at 298.15 K (kcal/mol): -2068.0807837911
Atomization enthalpy at 298.15 K (kcal/mol): -2079.93505631
Atomization free energy at 298.15 K (kcal/mol): -1910.8301659361