Molecule SMILES: C#CCN=CNC=O
Rotational constants A, B, C (GHz): 3.98156, 1.0937, 0.86251
Dipole moment mu (Debye): 1.965
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1242.747
Zero-point vibrational energy (Hartree): 0.105645
Internal energy at 0 K (Hartree): -378.711291
Internal energy at 298.15 K (Hartree): -378.702911
Enthalpy at 298.15 K (Hartree): -378.701967
Free energy at 298.15 K (Hartree): -378.744831
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1407.811421428
Atomization energy at 298.15 K (kcal/mol): -1414.995771969
Atomization enthalpy at 298.15 K (kcal/mol): -1422.700327471
Atomization free energy at 298.15 K (kcal/mol): -1314.856003222