Molecule SMILES: C(=O)C(C=O)N=CN
Rotational constants A, B, C (GHz): 3.54062, 1.28847, 0.98103
Dipole moment mu (Debye): 3.5342
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1119.0381
Zero-point vibrational energy (Hartree): 0.104035
Internal energy at 0 K (Hartree): -415.870611
Internal energy at 298.15 K (Hartree): -415.861924
Enthalpy at 298.15 K (Hartree): -415.86098
Free energy at 298.15 K (Hartree): -415.904353
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1371.110302545
Atomization energy at 298.15 K (kcal/mol): -1378.101380314
Atomization enthalpy at 298.15 K (kcal/mol): -1385.805935816
Atomization free energy at 298.15 K (kcal/mol): -1278.025617485