Molecule SMILES: O=C1CC2CCCC12
Rotational constants A, B, C (GHz): 3.51722, 1.96911, 1.57502
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 861.6285
Zero-point vibrational energy (Hartree): 0.155498
Internal energy at 0 K (Hartree): -347.833604
Internal energy at 298.15 K (Hartree): -347.826716
Enthalpy at 298.15 K (Hartree): -347.825771
Free energy at 298.15 K (Hartree): -347.864938
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1781.429652519
Atomization energy at 298.15 K (kcal/mol): -1793.105712482
Atomization enthalpy at 298.15 K (kcal/mol): -1803.181624495
Atomization free energy at 298.15 K (kcal/mol): -1660.964239753