Molecule SMILES: CC1OC=NC1CC=O
Rotational constants A, B, C (GHz): 3.16243, 1.05133, 0.84073
Dipole moment mu (Debye): 3.3176
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1338.2564
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -439.110671
Internal energy at 298.15 K (Hartree): -439.10174
Enthalpy at 298.15 K (Hartree): -439.100796
Free energy at 298.15 K (Hartree): -439.146056
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1766.1636135671
Atomization energy at 298.15 K (kcal/mol): -1776.5570451341
Atomization enthalpy at 298.15 K (kcal/mol): -1786.632957147
Atomization free energy at 298.15 K (kcal/mol): -1645.23447165