Molecule SMILES: CC(C#C)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.1904, 1.18252, 1.03082
Dipole moment mu (Debye): 2.8749
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1187.5561
Zero-point vibrational energy (Hartree): 0.125
Internal energy at 0 K (Hartree): -396.922486
Internal energy at 298.15 K (Hartree): -396.914027
Enthalpy at 298.15 K (Hartree): -396.913083
Free energy at 298.15 K (Hartree): -396.957076
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1624.21919524
Atomization energy at 298.15 K (kcal/mol): -1633.131705567
Atomization enthalpy at 298.15 K (kcal/mol): -1642.02162557
Atomization free energy at 298.15 K (kcal/mol): -1516.057978946