Molecule SMILES: NC1C2NC2CC1C#N
Rotational constants A, B, C (GHz): 2.32359, 1.69841, 1.34117
Dipole moment mu (Debye): 4.7331
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1018.5373
Zero-point vibrational energy (Hartree): 0.150723
Internal energy at 0 K (Hartree): -398.123803
Internal energy at 298.15 K (Hartree): -398.115799
Enthalpy at 298.15 K (Hartree): -398.114854
Free energy at 298.15 K (Hartree): -398.156347
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1750.204804679
Atomization energy at 298.15 K (kcal/mol): -1761.179937089
Atomization enthalpy at 298.15 K (kcal/mol): -1771.255221593
Atomization free energy at 298.15 K (kcal/mol): -1627.388743199