Molecule SMILES: O=C1NCC2NC12C#N
Rotational constants A, B, C (GHz): 2.65045, 1.67553, 1.19092
Dipole moment mu (Debye): 6.2903
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 997.9384
Zero-point vibrational energy (Hartree): 0.103178
Internal energy at 0 K (Hartree): -432.888523
Internal energy at 298.15 K (Hartree): -432.881134
Enthalpy at 298.15 K (Hartree): -432.88019
Free energy at 298.15 K (Hartree): -432.920515
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1466.573874224
Atomization energy at 298.15 K (kcal/mol): -1474.380086184
Atomization enthalpy at 298.15 K (kcal/mol): -1482.084014177
Atomization free energy at 298.15 K (kcal/mol): -1369.8973276481