Molecule SMILES: N#CCN1CC2NC2C1
Rotational constants A, B, C (GHz): 3.99613, 1.06857, 1.00853
Dipole moment mu (Debye): 5.6096
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1206.1841
Zero-point vibrational energy (Hartree): 0.150074
Internal energy at 0 K (Hartree): -398.105673
Internal energy at 298.15 K (Hartree): -398.097798
Enthalpy at 298.15 K (Hartree): -398.096854
Free energy at 298.15 K (Hartree): -398.138653
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1738.828066509
Atomization energy at 298.15 K (kcal/mol): -1749.88414758
Atomization enthalpy at 298.15 K (kcal/mol): -1759.960059593
Atomization free energy at 298.15 K (kcal/mol): -1616.285598953