Molecule SMILES: CCN(C=N)C(=N)C=O
Rotational constants A, B, C (GHz): 2.23909, 1.35053, 0.9341
Dipole moment mu (Debye): 4.6112
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1272.6533
Zero-point vibrational energy (Hartree): 0.146831
Internal energy at 0 K (Hartree): -435.278069
Internal energy at 298.15 K (Hartree): -435.268468
Enthalpy at 298.15 K (Hartree): -435.267523
Free energy at 298.15 K (Hartree): -435.313237
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1710.33225531
Atomization energy at 298.15 K (kcal/mol): -1720.304628338
Atomization enthalpy at 298.15 K (kcal/mol): -1730.379912842
Atomization free energy at 298.15 K (kcal/mol): -1588.906753774