Molecule SMILES: O=C1CCCCC11CN1
Rotational constants A, B, C (GHz): 2.46143, 1.64706, 1.12936
Dipole moment mu (Debye): 2.9193
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1119.4744
Zero-point vibrational energy (Hartree): 0.173399
Internal energy at 0 K (Hartree): -403.168479
Internal energy at 298.15 K (Hartree): -403.160499
Enthalpy at 298.15 K (Hartree): -403.159555
Free energy at 298.15 K (Hartree): -403.20097
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1938.7718866881
Atomization energy at 298.15 K (kcal/mol): -1951.5398123111
Atomization enthalpy at 298.15 K (kcal/mol): -1962.801716334
Atomization free energy at 298.15 K (kcal/mol): -1802.9117956251