Molecule SMILES: CN(C=N)C(=O)C=O
Rotational constants A, B, C (GHz): 3.79042, 1.54258, 1.10395
Dipole moment mu (Debye): 0.5823
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 999.9409
Zero-point vibrational energy (Hartree): 0.10595
Internal energy at 0 K (Hartree): -415.886557
Internal energy at 298.15 K (Hartree): -415.878131
Enthalpy at 298.15 K (Hartree): -415.877187
Free energy at 298.15 K (Hartree): -415.92053
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1381.116561059
Atomization energy at 298.15 K (kcal/mol): -1388.271418677
Atomization enthalpy at 298.15 K (kcal/mol): -1395.975974179
Atomization free energy at 298.15 K (kcal/mol): -1288.176830578