Molecule SMILES: C(CO)N=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.22536, 0.86069, 0.70867
Dipole moment mu (Debye): 1.0539
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1551.6705
Zero-point vibrational energy (Hartree): 0.147084
Internal energy at 0 K (Hartree): -472.44574
Internal energy at 298.15 K (Hartree): -472.435625
Enthalpy at 298.15 K (Hartree): -472.434681
Free energy at 298.15 K (Hartree): -472.481471
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1678.871464086
Atomization energy at 298.15 K (kcal/mol): -1688.520669979
Atomization enthalpy at 298.15 K (kcal/mol): -1698.596581992
Atomization free energy at 298.15 K (kcal/mol): -1557.543226445