Molecule SMILES: CC(=O)NC(=N)C1CO1
Rotational constants A, B, C (GHz): 3.30863, 1.06905, 0.85243
Dipole moment mu (Debye): 2.3401
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1336.4876
Zero-point vibrational energy (Hartree): 0.13501
Internal energy at 0 K (Hartree): -455.16316
Internal energy at 298.15 K (Hartree): -455.153865
Enthalpy at 298.15 K (Hartree): -455.152921
Free energy at 298.15 K (Hartree): -455.198619
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1650.496762124
Atomization energy at 298.15 K (kcal/mol): -1659.772600162
Atomization enthalpy at 298.15 K (kcal/mol): -1669.25551617
Atomization free energy at 298.15 K (kcal/mol): -1535.99142984