Molecule SMILES: CCN=C(C(=O)C=O)N
Rotational constants A, B, C (GHz): 3.03323, 0.93616, 0.76369
Dipole moment mu (Debye): 4.9473
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1377
Electronic spatial extent r2 (Bohr^2): 1479.1193
Zero-point vibrational energy (Hartree): 0.1332
Internal energy at 0 K (Hartree): -455.162428
Internal energy at 298.15 K (Hartree): -455.15226
Enthalpy at 298.15 K (Hartree): -455.151316
Free energy at 298.15 K (Hartree): -455.198975
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1650.037425536
Atomization energy at 298.15 K (kcal/mol): -1658.765448217
Atomization enthalpy at 298.15 K (kcal/mol): -1668.248364225
Atomization free energy at 298.15 K (kcal/mol): -1536.214823044