Molecule SMILES: NC(=O)OC=N
Rotational constants A, B, C (GHz): 10.30398, 2.31232, 1.8886
Dipole moment mu (Debye): 1.994
Isotropic polarizability alpha (Bohr^3): 42.07
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 600.144
Zero-point vibrational energy (Hartree): 0.0727
Internal energy at 0 K (Hartree): -338.531538
Internal energy at 298.15 K (Hartree): -338.524995
Enthalpy at 298.15 K (Hartree): -338.52405
Free energy at 298.15 K (Hartree): -338.562187
Heat capacity at 298.15 K (cal/mol K): 21.164
Atomization energy at 0 K (kcal/mol): -966.377665198
Atomization energy at 298.15 K (kcal/mol): -971.158656269
Atomization enthalpy at 298.15 K (kcal/mol): -976.49185526
Atomization free energy at 298.15 K (kcal/mol): -902.977293383