Molecule SMILES: C(CNC(=N)C=O)C#N
Rotational constants A, B, C (GHz): 6.33543, 0.6284, 0.59792
Dipole moment mu (Debye): 4.8542
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1745.799
Zero-point vibrational energy (Hartree): 0.123186
Internal energy at 0 K (Hartree): -434.090842
Internal energy at 298.15 K (Hartree): -434.081126
Enthalpy at 298.15 K (Hartree): -434.080182
Free energy at 298.15 K (Hartree): -434.126708
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1593.188247681
Atomization energy at 298.15 K (kcal/mol): -1601.311351686
Atomization enthalpy at 298.15 K (kcal/mol): -1610.201271689
Atomization free energy at 298.15 K (kcal/mol): -1485.571709199