Molecule SMILES: CN=CNC(=O)C=O
Rotational constants A, B, C (GHz): 5.03576, 0.98382, 0.82723
Dipole moment mu (Debye): 0.8562
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1314.2675
Zero-point vibrational energy (Hartree): 0.105622
Internal energy at 0 K (Hartree): -415.896311
Internal energy at 298.15 K (Hartree): -415.887934
Enthalpy at 298.15 K (Hartree): -415.88699
Free energy at 298.15 K (Hartree): -415.929732
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1387.237283845
Atomization energy at 298.15 K (kcal/mol): -1394.422889404
Atomization enthalpy at 298.15 K (kcal/mol): -1402.127444906
Atomization free energy at 298.15 K (kcal/mol): -1293.951168396