Molecule SMILES: NC(=O)NC(C#C)C#N
Rotational constants A, B, C (GHz): 2.36937, 1.09049, 0.86919
Dipole moment mu (Debye): 5.3148
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1317.0712
Zero-point vibrational energy (Hartree): 0.099365
Internal energy at 0 K (Hartree): -432.870815
Internal energy at 298.15 K (Hartree): -432.861356
Enthalpy at 298.15 K (Hartree): -432.860412
Free energy at 298.15 K (Hartree): -432.906045
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1455.461944852
Atomization energy at 298.15 K (kcal/mol): -1461.969213182
Atomization enthalpy at 298.15 K (kcal/mol): -1469.673141175
Atomization free energy at 298.15 K (kcal/mol): -1360.817272418