Molecule SMILES: NC12COC1=NCC2O
Rotational constants A, B, C (GHz): 2.60347, 1.72256, 1.29689
Dipole moment mu (Debye): 3.8662
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 990.409
Zero-point vibrational energy (Hartree): 0.136893
Internal energy at 0 K (Hartree): -455.098715
Internal energy at 298.15 K (Hartree): -455.090524
Enthalpy at 298.15 K (Hartree): -455.08958
Free energy at 298.15 K (Hartree): -455.131105
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1610.056944619
Atomization energy at 298.15 K (kcal/mol): -1620.025552593
Atomization enthalpy at 298.15 K (kcal/mol): -1629.508468601
Atomization free energy at 298.15 K (kcal/mol): -1493.625787214