Molecule SMILES: CN(C=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.43705, 0.90433, 0.75486
Dipole moment mu (Debye): 5.8456
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1424.8617
Zero-point vibrational energy (Hartree): 0.123737
Internal energy at 0 K (Hartree): -471.256664
Internal energy at 298.15 K (Hartree): -471.247211
Enthalpy at 298.15 K (Hartree): -471.246267
Free energy at 298.15 K (Hartree): -471.292085
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1560.5671923161
Atomization energy at 298.15 K (kcal/mol): -1568.854703679
Atomization enthalpy at 298.15 K (kcal/mol): -1577.744623682
Atomization free energy at 298.15 K (kcal/mol): -1452.415388657