Molecule SMILES: C#CC#CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.60279, 0.7547, 0.64868
Dipole moment mu (Debye): 1.6646
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1602.8225
Zero-point vibrational energy (Hartree): 0.087069
Internal energy at 0 K (Hartree): -415.569541
Internal energy at 298.15 K (Hartree): -415.560363
Enthalpy at 298.15 K (Hartree): -415.559419
Free energy at 298.15 K (Hartree): -415.604092
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1415.356589644
Atomization energy at 298.15 K (kcal/mol): -1421.152262768
Atomization enthalpy at 298.15 K (kcal/mol): -1428.263194756
Atomization free energy at 298.15 K (kcal/mol): -1327.279426404