Molecule SMILES: C1C2C3CC4CC2C13C4
Rotational constants A, B, C (GHz): 3.01698, 1.89549, 1.84489
Dipole moment mu (Debye): 0.2864
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 895.6742
Zero-point vibrational energy (Hartree): 0.187833
Internal energy at 0 K (Hartree): -349.901681
Internal energy at 298.15 K (Hartree): -349.895706
Enthalpy at 298.15 K (Hartree): -349.894762
Free energy at 298.15 K (Hartree): -349.93142
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -2056.633764613
Atomization energy at 298.15 K (kcal/mol): -2071.5496535431
Atomization enthalpy at 298.15 K (kcal/mol): -2083.404553571
Atomization free energy at 298.15 K (kcal/mol): -1912.9254184871