Molecule SMILES: NC12CC3NC1C23C#N
Rotational constants A, B, C (GHz): 2.49789, 1.65672, 1.29444
Dipole moment mu (Debye): 4.0943
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1005.1937
Zero-point vibrational energy (Hartree): 0.126649
Internal energy at 0 K (Hartree): -396.86654
Internal energy at 298.15 K (Hartree): -396.859102
Enthalpy at 298.15 K (Hartree): -396.858158
Free energy at 298.15 K (Hartree): -396.898318
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1589.112576726
Atomization energy at 298.15 K (kcal/mol): -1598.665773742
Atomization enthalpy at 298.15 K (kcal/mol): -1607.555693745
Atomization free energy at 298.15 K (kcal/mol): -1479.186805124