Molecule SMILES: NC12C3NC3C1C2C#N
Rotational constants A, B, C (GHz): 2.52152, 1.68831, 1.26885
Dipole moment mu (Debye): 6.2954
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1005.8824
Zero-point vibrational energy (Hartree): 0.12502
Internal energy at 0 K (Hartree): -396.839521
Internal energy at 298.15 K (Hartree): -396.831867
Enthalpy at 298.15 K (Hartree): -396.830922
Free energy at 298.15 K (Hartree): -396.87134
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1572.157911055
Atomization energy at 298.15 K (kcal/mol): -1581.575566127
Atomization enthalpy at 298.15 K (kcal/mol): -1590.464858621
Atomization free energy at 298.15 K (kcal/mol): -1462.257867322