Molecule SMILES: C#CC(=NCC#N)N
Rotational constants A, B, C (GHz): 5.39825, 1.16338, 1.0532
Dipole moment mu (Debye): 3.0173
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1070.9708
Zero-point vibrational energy (Hartree): 0.094165
Internal energy at 0 K (Hartree): -357.618596
Internal energy at 298.15 K (Hartree): -357.610262
Enthalpy at 298.15 K (Hartree): -357.609318
Free energy at 298.15 K (Hartree): -357.651575
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1337.716156092
Atomization energy at 298.15 K (kcal/mol): -1344.040819303
Atomization enthalpy at 298.15 K (kcal/mol): -1351.1523788
Atomization free energy at 298.15 K (kcal/mol): -1251.042102976