Molecule SMILES: CN1C=COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.53134, 1.84415, 1.07416
Dipole moment mu (Debye): 5.2973
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1054.3169
Zero-point vibrational energy (Hartree): 0.113159
Internal energy at 0 K (Hartree): -453.981913
Internal energy at 298.15 K (Hartree): -453.97384
Enthalpy at 298.15 K (Hartree): -453.972895
Free energy at 298.15 K (Hartree): -454.015145
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1537.1052583151
Atomization energy at 298.15 K (kcal/mol): -1545.370806863
Atomization enthalpy at 298.15 K (kcal/mol): -1553.667103352
Atomization free energy at 298.15 K (kcal/mol): -1434.57342526