Molecule SMILES: NC12C3NC1C3C2C#N
Rotational constants A, B, C (GHz): 3.25921, 1.44273, 1.21827
Dipole moment mu (Debye): 3.3584
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1020.5087
Zero-point vibrational energy (Hartree): 0.125891
Internal energy at 0 K (Hartree): -396.841832
Internal energy at 298.15 K (Hartree): -396.83446
Enthalpy at 298.15 K (Hartree): -396.833516
Free energy at 298.15 K (Hartree): -396.873585
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1573.608084354
Atomization energy at 298.15 K (kcal/mol): -1583.202696964
Atomization enthalpy at 298.15 K (kcal/mol): -1592.092616967
Atomization free energy at 298.15 K (kcal/mol): -1463.666625027