Molecule SMILES: NC(C#N)C1NC1C#C
Rotational constants A, B, C (GHz): 2.26905, 1.22042, 0.96001
Dipole moment mu (Debye): 4.4149
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1247.5937
Zero-point vibrational energy (Hartree): 0.123804
Internal energy at 0 K (Hartree): -396.864912
Internal energy at 298.15 K (Hartree): -396.85578
Enthalpy at 298.15 K (Hartree): -396.854836
Free energy at 298.15 K (Hartree): -396.899357
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1588.090992074
Atomization energy at 298.15 K (kcal/mol): -1596.581188844
Atomization enthalpy at 298.15 K (kcal/mol): -1605.471108847
Atomization free energy at 298.15 K (kcal/mol): -1479.838786975