Molecule SMILES: COC=NC(C)C(N)=O
Rotational constants A, B, C (GHz): 2.61977, 0.92336, 0.8184
Dipole moment mu (Debye): 1.9524
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1499.9725
Zero-point vibrational energy (Hartree): 0.156664
Internal energy at 0 K (Hartree): -456.370482
Internal energy at 298.15 K (Hartree): -456.359488
Enthalpy at 298.15 K (Hartree): -456.358544
Free energy at 298.15 K (Hartree): -456.408224
Heat capacity at 298.15 K (cal/mol K): 37.179
Atomization energy at 0 K (kcal/mol): -1780.250563108
Atomization energy at 298.15 K (kcal/mol): -1790.237368843
Atomization enthalpy at 298.15 K (kcal/mol): -1800.906276861
Atomization free energy at 298.15 K (kcal/mol): -1653.8068720991