Molecule SMILES: NC1=NC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.64693, 1.70092, 1.35706
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 946.6941
Zero-point vibrational energy (Hartree): 0.102765
Internal energy at 0 K (Hartree): -432.882259
Internal energy at 298.15 K (Hartree): -432.874937
Enthalpy at 298.15 K (Hartree): -432.873993
Free energy at 298.15 K (Hartree): -432.914122
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1462.643157848
Atomization energy at 298.15 K (kcal/mol): -1470.491412911
Atomization enthalpy at 298.15 K (kcal/mol): -1478.195340904
Atomization free energy at 298.15 K (kcal/mol): -1365.885662611