Molecule SMILES: NC1=NCCNC1C#N
Rotational constants A, B, C (GHz): 2.66817, 1.48019, 1.02245
Dipole moment mu (Debye): 2.6908
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1138.7568
Zero-point vibrational energy (Hartree): 0.138941
Internal energy at 0 K (Hartree): -414.204024
Internal energy at 298.15 K (Hartree): -414.195878
Enthalpy at 298.15 K (Hartree): -414.194934
Free energy at 298.15 K (Hartree): -414.236746
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1651.940032824
Atomization energy at 298.15 K (kcal/mol): -1661.936878703
Atomization enthalpy at 298.15 K (kcal/mol): -1671.419794711
Atomization free energy at 298.15 K (kcal/mol): -1535.613041913