Molecule SMILES: CN(C=O)C(=N)CO
Rotational constants A, B, C (GHz): 4.69988, 1.20582, 0.97522
Dipole moment mu (Debye): 4.0193
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1133.9435
Zero-point vibrational energy (Hartree): 0.129866
Internal energy at 0 K (Hartree): -417.077667
Internal energy at 298.15 K (Hartree): -417.068861
Enthalpy at 298.15 K (Hartree): -417.067916
Free energy at 298.15 K (Hartree): -417.111799
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1500.6971861351
Atomization energy at 298.15 K (kcal/mol): -1509.390695821
Atomization enthalpy at 298.15 K (kcal/mol): -1518.280615824
Atomization free energy at 298.15 K (kcal/mol): -1394.486267813