Molecule SMILES: C(C#N)N=CNC(=O)N
Rotational constants A, B, C (GHz): 5.27465, 0.71316, 0.63441
Dipole moment mu (Debye): 4.0241
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1644.5531
Zero-point vibrational energy (Hartree): 0.112335
Internal energy at 0 K (Hartree): -450.170155
Internal energy at 298.15 K (Hartree): -450.160719
Enthalpy at 298.15 K (Hartree): -450.159775
Free energy at 298.15 K (Hartree): -450.205679
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1494.353697654
Atomization energy at 298.15 K (kcal/mol): -1501.763323926
Atomization enthalpy at 298.15 K (kcal/mol): -1510.060247924
Atomization free energy at 298.15 K (kcal/mol): -1392.899925061