Molecule SMILES: C1C2(CO1)C(=O)OC=N2
Rotational constants A, B, C (GHz): 3.03509, 1.61803, 1.24561
Dipole moment mu (Debye): 2.2399
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 962.7159
Zero-point vibrational energy (Hartree): 0.101768
Internal energy at 0 K (Hartree): -473.839062
Internal energy at 298.15 K (Hartree): -473.831952
Enthalpy at 298.15 K (Hartree): -473.831008
Free energy at 298.15 K (Hartree): -473.871268
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1459.7359086511
Atomization energy at 298.15 K (kcal/mol): -1467.717195622
Atomization enthalpy at 298.15 K (kcal/mol): -1475.421123615
Atomization free energy at 298.15 K (kcal/mol): -1363.297815495