Molecule SMILES: C1C2C1C1CCCCC21
Rotational constants A, B, C (GHz): 2.73817, 1.56689, 1.29507
Dipole moment mu (Debye): 0.2316
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1098.9086
Zero-point vibrational energy (Hartree): 0.210022
Internal energy at 0 K (Hartree): -351.142085
Internal energy at 298.15 K (Hartree): -351.134565
Enthalpy at 298.15 K (Hartree): -351.133621
Free energy at 298.15 K (Hartree): -351.173778
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -2207.1468183351
Atomization energy at 298.15 K (kcal/mol): -2222.8703113481
Atomization enthalpy at 298.15 K (kcal/mol): -2235.911203386
Atomization free energy at 298.15 K (kcal/mol): -2051.2936630231