Molecule SMILES: C(CNC(=N)C#N)C=O
Rotational constants A, B, C (GHz): 5.79169, 0.57287, 0.52986
Dipole moment mu (Debye): 0.9052
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1925.76
Zero-point vibrational energy (Hartree): 0.122692
Internal energy at 0 K (Hartree): -434.083904
Internal energy at 298.15 K (Hartree): -434.074018
Enthalpy at 298.15 K (Hartree): -434.073074
Free energy at 298.15 K (Hartree): -434.120817
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1588.834590239
Atomization energy at 298.15 K (kcal/mol): -1596.8510177141
Atomization enthalpy at 298.15 K (kcal/mol): -1605.740937717
Atomization free energy at 298.15 K (kcal/mol): -1481.87505368