Molecule SMILES: C(C=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.73599, 1.49025, 1.02518
Dipole moment mu (Debye): 2.5966
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1078.9582
Zero-point vibrational energy (Hartree): 0.105376
Internal energy at 0 K (Hartree): -415.884824
Internal energy at 298.15 K (Hartree): -415.87637
Enthalpy at 298.15 K (Hartree): -415.875426
Free energy at 298.15 K (Hartree): -415.91931
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1380.029087962
Atomization energy at 298.15 K (kcal/mol): -1387.166375328
Atomization enthalpy at 298.15 K (kcal/mol): -1394.87093083
Atomization free energy at 298.15 K (kcal/mol): -1287.411269598