Molecule SMILES: CCN(C=O)C(=N)C=O
Rotational constants A, B, C (GHz): 2.2606, 1.34796, 0.93129
Dipole moment mu (Debye): 4.0833
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1255.884
Zero-point vibrational energy (Hartree): 0.134504
Internal energy at 0 K (Hartree): -455.178637
Internal energy at 298.15 K (Hartree): -455.169167
Enthalpy at 298.15 K (Hartree): -455.168223
Free energy at 298.15 K (Hartree): -455.213789
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1660.208718917
Atomization energy at 298.15 K (kcal/mol): -1669.37474288
Atomization enthalpy at 298.15 K (kcal/mol): -1678.857658888
Atomization free energy at 298.15 K (kcal/mol): -1545.51074137