Molecule SMILES: C1CC1N1CC1C1CN1
Rotational constants A, B, C (GHz): 3.24127, 1.15959, 0.99268
Dipole moment mu (Debye): 1.0433
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1268.7593
Zero-point vibrational energy (Hartree): 0.183237
Internal energy at 0 K (Hartree): -383.181284
Internal energy at 298.15 K (Hartree): -383.172559
Enthalpy at 298.15 K (Hartree): -383.171615
Free energy at 298.15 K (Hartree): -383.215732
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1934.536200938
Atomization energy at 298.15 K (kcal/mol): -1947.7251851
Atomization enthalpy at 298.15 K (kcal/mol): -1959.580085128
Atomization free energy at 298.15 K (kcal/mol): -1793.166580855