Molecule SMILES: CC(=N)OC(N)=O
Rotational constants A, B, C (GHz): 5.54577, 1.92748, 1.4431
Dipole moment mu (Debye): 4.0603
Isotropic polarizability alpha (Bohr^3): 52.65
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 798.185
Zero-point vibrational energy (Hartree): 0.100727
Internal energy at 0 K (Hartree): -377.829134
Internal energy at 298.15 K (Hartree): -377.821606
Enthalpy at 298.15 K (Hartree): -377.820662
Free energy at 298.15 K (Hartree): -377.861613
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1248.9311627
Atomization energy at 298.15 K (kcal/mol): -1255.760343147
Atomization enthalpy at 298.15 K (kcal/mol): -1262.872530153
Atomization free energy at 298.15 K (kcal/mol): -1164.181052178