Molecule SMILES: CCN1CC1CN1CC1
Rotational constants A, B, C (GHz): 3.27507, 0.85216, 0.75244
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1627.2539
Zero-point vibrational energy (Hartree): 0.205137
Internal energy at 0 K (Hartree): -384.404122
Internal energy at 298.15 K (Hartree): -384.39432
Enthalpy at 298.15 K (Hartree): -384.393376
Free energy at 298.15 K (Hartree): -384.439769
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -2074.026431566
Atomization energy at 298.15 K (kcal/mol): -2088.3166940231
Atomization enthalpy at 298.15 K (kcal/mol): -2101.357586061
Atomization free energy at 298.15 K (kcal/mol): -1920.0382330021