Molecule SMILES: O=C1NCC(O1)C#N
Rotational constants A, B, C (GHz): 5.28108, 1.44463, 1.2059
Dipole moment mu (Debye): 4.8246
Isotropic polarizability alpha (Bohr^3): 55.27
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 915.7375
Zero-point vibrational energy (Hartree): 0.085674
Internal energy at 0 K (Hartree): -414.71188
Internal energy at 298.15 K (Hartree): -414.705162
Enthalpy at 298.15 K (Hartree): -414.704217
Free energy at 298.15 K (Hartree): -414.743292
Heat capacity at 298.15 K (cal/mol K): 23.794
Atomization energy at 0 K (kcal/mol): -1271.84779138
Atomization energy at 298.15 K (kcal/mol): -1278.297328882
Atomization enthalpy at 298.15 K (kcal/mol): -1284.815264865
Atomization free energy at 298.15 K (kcal/mol): -1190.671972122