Molecule SMILES: NC1C2NC2C=C1C#N
Rotational constants A, B, C (GHz): 3.19528, 1.39539, 1.07746
Dipole moment mu (Debye): 4.7509
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1086.5055
Zero-point vibrational energy (Hartree): 0.127045
Internal energy at 0 K (Hartree): -396.918189
Internal energy at 298.15 K (Hartree): -396.910537
Enthalpy at 298.15 K (Hartree): -396.909593
Free energy at 298.15 K (Hartree): -396.950337
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1621.522789067
Atomization energy at 298.15 K (kcal/mol): -1630.941699157
Atomization enthalpy at 298.15 K (kcal/mol): -1639.83161916
Atomization free energy at 298.15 K (kcal/mol): -1511.829195795