Molecule SMILES: CC1=CCCCC11CN1
Rotational constants A, B, C (GHz): 2.35207, 1.6492, 1.09336
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1181.0674
Zero-point vibrational energy (Hartree): 0.196418
Internal energy at 0 K (Hartree): -367.214407
Internal energy at 298.15 K (Hartree): -367.205963
Enthalpy at 298.15 K (Hartree): -367.205018
Free energy at 298.15 K (Hartree): -367.247017
Heat capacity at 298.15 K (cal/mol K): 33.93
Atomization energy at 0 K (kcal/mol): -2103.9253528891
Atomization energy at 298.15 K (kcal/mol): -2118.1798473331
Atomization enthalpy at 298.15 K (kcal/mol): -2130.627115857
Atomization free energy at 298.15 K (kcal/mol): -1955.0249972971