Molecule SMILES: C#CCN=CNC(=O)N
Rotational constants A, B, C (GHz): 3.82602, 0.76464, 0.64022
Dipole moment mu (Debye): 2.9927
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1657.2354
Zero-point vibrational energy (Hartree): 0.122853
Internal energy at 0 K (Hartree): -434.07439
Internal energy at 298.15 K (Hartree): -434.064673
Enthalpy at 298.15 K (Hartree): -434.063729
Free energy at 298.15 K (Hartree): -434.10979
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1582.864469613
Atomization energy at 298.15 K (kcal/mol): -1590.986946109
Atomization enthalpy at 298.15 K (kcal/mol): -1599.876866112
Atomization free energy at 298.15 K (kcal/mol): -1474.955511937