Molecule SMILES: CCN=C1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.18961, 1.10481, 0.92292
Dipole moment mu (Debye): 3.7377
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1326.6216
Zero-point vibrational energy (Hartree): 0.158288
Internal energy at 0 K (Hartree): -419.153982
Internal energy at 298.15 K (Hartree): -419.144852
Enthalpy at 298.15 K (Hartree): -419.143908
Free energy at 298.15 K (Hartree): -419.188276
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1781.070717371
Atomization energy at 298.15 K (kcal/mol): -1792.2278273911
Atomization enthalpy at 298.15 K (kcal/mol): -1802.896735409
Atomization free energy at 298.15 K (kcal/mol): -1652.719399002