Molecule SMILES: CN(C=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.46724, 0.89461, 0.74886
Dipole moment mu (Debye): 1.9723
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1418.6908
Zero-point vibrational energy (Hartree): 0.111161
Internal energy at 0 K (Hartree): -491.143581
Internal energy at 298.15 K (Hartree): -491.134299
Enthalpy at 298.15 K (Hartree): -491.133355
Free energy at 298.15 K (Hartree): -491.17856
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1501.877530564
Atomization energy at 298.15 K (kcal/mol): -1509.383793222
Atomization enthalpy at 298.15 K (kcal/mol): -1517.68071722
Atomization free energy at 298.15 K (kcal/mol): -1400.18593206