Molecule SMILES: NC12C3CC1N3C2C#N
Rotational constants A, B, C (GHz): 3.20163, 1.47799, 1.23746
Dipole moment mu (Debye): 4.1491
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1015.1114
Zero-point vibrational energy (Hartree): 0.125418
Internal energy at 0 K (Hartree): -396.839259
Internal energy at 298.15 K (Hartree): -396.831842
Enthalpy at 298.15 K (Hartree): -396.830898
Free energy at 298.15 K (Hartree): -396.87101
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1571.993503697
Atomization energy at 298.15 K (kcal/mol): -1581.559878402
Atomization enthalpy at 298.15 K (kcal/mol): -1590.449798405
Atomization free energy at 298.15 K (kcal/mol): -1462.050789352