Molecule SMILES: CCCC1C2CCCC12
Rotational constants A, B, C (GHz): 2.91926, 0.93793, 0.9002
Dipole moment mu (Debye): 0.1469
Isotropic polarizability alpha (Bohr^3): 92.19
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1511.081
Zero-point vibrational energy (Hartree): 0.230938
Internal energy at 0 K (Hartree): -352.365473
Internal energy at 298.15 K (Hartree): -352.355962
Enthalpy at 298.15 K (Hartree): -352.355018
Free energy at 298.15 K (Hartree): -352.400491
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -2346.9821789131
Atomization energy at 298.15 K (kcal/mol): -2363.2334069951
Atomization enthalpy at 298.15 K (kcal/mol): -2377.460291043
Atomization free energy at 298.15 K (kcal/mol): -2179.844529254