Molecule SMILES: CCC1NC1C1CN1C
Rotational constants A, B, C (GHz): 4.04221, 0.79903, 0.72313
Dipole moment mu (Debye): 2.3895
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1672.9675
Zero-point vibrational energy (Hartree): 0.205259
Internal energy at 0 K (Hartree): -384.412498
Internal energy at 298.15 K (Hartree): -384.402419
Enthalpy at 298.15 K (Hartree): -384.401475
Free energy at 298.15 K (Hartree): -384.448453
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -2079.2824469501
Atomization energy at 298.15 K (kcal/mol): -2093.3988894141
Atomization enthalpy at 298.15 K (kcal/mol): -2106.439781452
Atomization free energy at 298.15 K (kcal/mol): -1925.487521158