Molecule SMILES: C#CC(=N)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.64235, 1.35132, 0.95786
Dipole moment mu (Debye): 1.9757
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1188.6456
Zero-point vibrational energy (Hartree): 0.112012
Internal energy at 0 K (Hartree): -412.951174
Internal energy at 298.15 K (Hartree): -412.942149
Enthalpy at 298.15 K (Hartree): -412.941205
Free energy at 298.15 K (Hartree): -412.985374
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1493.617002088
Atomization energy at 298.15 K (kcal/mol): -1501.285162068
Atomization enthalpy at 298.15 K (kcal/mol): -1509.582086066
Atomization free energy at 298.15 K (kcal/mol): -1391.588431251