Molecule SMILES: NC(=O)C(=N)OCC=O
Rotational constants A, B, C (GHz): 4.41603, 0.7632, 0.65342
Dipole moment mu (Debye): 3.0369
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1590.8293
Zero-point vibrational energy (Hartree): 0.109834
Internal energy at 0 K (Hartree): -491.115285
Internal energy at 298.15 K (Hartree): -491.105619
Enthalpy at 298.15 K (Hartree): -491.104675
Free energy at 298.15 K (Hartree): -491.1516
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1484.1215359
Atomization energy at 298.15 K (kcal/mol): -1491.386835102
Atomization enthalpy at 298.15 K (kcal/mol): -1499.6837591
Atomization free energy at 298.15 K (kcal/mol): -1383.26828942