Molecule SMILES: C(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 4.51369, 2.23839, 1.49634
Dipole moment mu (Debye): 5.1121
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 738.6691
Zero-point vibrational energy (Hartree): 0.077313
Internal energy at 0 K (Hartree): -376.604739
Internal energy at 298.15 K (Hartree): -376.597743
Enthalpy at 298.15 K (Hartree): -376.596799
Free energy at 298.15 K (Hartree): -376.636213
Heat capacity at 298.15 K (cal/mol K): 23.0
Atomization energy at 0 K (kcal/mol): -1108.463900559
Atomization energy at 298.15 K (kcal/mol): -1113.849810306
Atomization enthalpy at 298.15 K (kcal/mol): -1119.776005302
Atomization free energy at 298.15 K (kcal/mol): -1036.454105264