Molecule SMILES: OC1C2OC=NC1C2=O
Rotational constants A, B, C (GHz): 2.6701, 1.78679, 1.59406
Dipole moment mu (Debye): 1.5564
Isotropic polarizability alpha (Bohr^3): 61
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 870.0119
Zero-point vibrational energy (Hartree): 0.101753
Internal energy at 0 K (Hartree): -473.805892
Internal energy at 298.15 K (Hartree): -473.798872
Enthalpy at 298.15 K (Hartree): -473.797927
Free energy at 298.15 K (Hartree): -473.837198
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1438.921435121
Atomization energy at 298.15 K (kcal/mol): -1446.959197902
Atomization enthalpy at 298.15 K (kcal/mol): -1454.662498386
Atomization free energy at 298.15 K (kcal/mol): -1341.918583865