Molecule SMILES: CCN=CNC(=N)C=O
Rotational constants A, B, C (GHz): 5.67251, 0.619, 0.56197
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1916.4956
Zero-point vibrational energy (Hartree): 0.146135
Internal energy at 0 K (Hartree): -435.28235
Internal energy at 298.15 K (Hartree): -435.272482
Enthalpy at 298.15 K (Hartree): -435.271538
Free energy at 298.15 K (Hartree): -435.318093
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1713.018621339
Atomization energy at 298.15 K (kcal/mol): -1722.8234494641
Atomization enthalpy at 298.15 K (kcal/mol): -1732.899361477
Atomization free energy at 298.15 K (kcal/mol): -1591.953937478