Molecule SMILES: CN(C=NCC=O)C=O
Rotational constants A, B, C (GHz): 5.58224, 0.58609, 0.55885
Dipole moment mu (Debye): 1.3255
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1895.6513
Zero-point vibrational energy (Hartree): 0.133186
Internal energy at 0 K (Hartree): -455.177129
Internal energy at 298.15 K (Hartree): -455.167215
Enthalpy at 298.15 K (Hartree): -455.166271
Free energy at 298.15 K (Hartree): -455.213527
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1659.262435345
Atomization energy at 298.15 K (kcal/mol): -1668.149845312
Atomization enthalpy at 298.15 K (kcal/mol): -1677.63276132
Atomization free energy at 298.15 K (kcal/mol): -1545.346334012