Molecule SMILES: NC1C2NC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.59345, 1.4456, 1.31969
Dipole moment mu (Debye): 2.2831
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1024.2135
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -434.01541
Internal energy at 298.15 K (Hartree): -434.006925
Enthalpy at 298.15 K (Hartree): -434.005981
Free energy at 298.15 K (Hartree): -434.048197
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1545.853988793
Atomization energy at 298.15 K (kcal/mol): -1554.7495563771
Atomization enthalpy at 298.15 K (kcal/mol): -1563.63947638
Atomization free energy at 298.15 K (kcal/mol): -1436.3053501