Molecule SMILES: C(C=O)N=CNC=O
Rotational constants A, B, C (GHz): 5.67746, 0.854, 0.78107
Dipole moment mu (Debye): 5.2082
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1371.5644
Zero-point vibrational energy (Hartree): 0.104811
Internal energy at 0 K (Hartree): -415.879687
Internal energy at 298.15 K (Hartree): -415.871116
Enthalpy at 298.15 K (Hartree): -415.870172
Free energy at 298.15 K (Hartree): -415.91439
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1376.805574229
Atomization energy at 298.15 K (kcal/mol): -1383.869443042
Atomization enthalpy at 298.15 K (kcal/mol): -1391.573998544
Atomization free energy at 298.15 K (kcal/mol): -1284.3239253181