Molecule SMILES: C(C=O)OC(=O)NC=N
Rotational constants A, B, C (GHz): 6.29785, 0.66069, 0.62944
Dipole moment mu (Debye): 4.7699
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1691.1606
Zero-point vibrational energy (Hartree): 0.110358
Internal energy at 0 K (Hartree): -491.119
Internal energy at 298.15 K (Hartree): -491.109485
Enthalpy at 298.15 K (Hartree): -491.10854
Free energy at 298.15 K (Hartree): -491.155733
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1486.4527318351
Atomization energy at 298.15 K (kcal/mol): -1493.812784896
Atomization enthalpy at 298.15 K (kcal/mol): -1502.109081385
Atomization free energy at 298.15 K (kcal/mol): -1385.861784117