Molecule SMILES: OC1C2OCC1N=CO2
Rotational constants A, B, C (GHz): 2.73409, 1.79129, 1.70642
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 869.9513
Zero-point vibrational energy (Hartree): 0.127
Internal energy at 0 K (Hartree): -475.031071
Internal energy at 298.15 K (Hartree): -475.024195
Enthalpy at 298.15 K (Hartree): -475.023251
Free energy at 298.15 K (Hartree): -475.06208
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1579.8806643181
Atomization energy at 298.15 K (kcal/mol): -1589.7858938831
Atomization enthalpy at 298.15 K (kcal/mol): -1598.675813886
Atomization free energy at 298.15 K (kcal/mol): -1469.320481117