Molecule SMILES: CN(C=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.37676, 0.90179, 0.76168
Dipole moment mu (Debye): 5.0007
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1406.3778
Zero-point vibrational energy (Hartree): 0.123936
Internal energy at 0 K (Hartree): -471.25669
Internal energy at 298.15 K (Hartree): -471.247448
Enthalpy at 298.15 K (Hartree): -471.246504
Free energy at 298.15 K (Hartree): -471.291548
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1560.58350755
Atomization energy at 298.15 K (kcal/mol): -1569.0034233121
Atomization enthalpy at 298.15 K (kcal/mol): -1577.893343315
Atomization free energy at 298.15 K (kcal/mol): -1452.078416324