Molecule SMILES: CCNC(C=O)C#C
Rotational constants A, B, C (GHz): 3.01875, 1.30009, 0.98847
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1197.6898
Zero-point vibrational energy (Hartree): 0.139006
Internal energy at 0 K (Hartree): -363.821284
Internal energy at 298.15 K (Hartree): -363.811876
Enthalpy at 298.15 K (Hartree): -363.810932
Free energy at 298.15 K (Hartree): -363.855984
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1625.094570295
Atomization energy at 298.15 K (kcal/mol): -1634.300127325
Atomization enthalpy at 298.15 K (kcal/mol): -1643.783670842
Atomization free energy at 298.15 K (kcal/mol): -1513.11872679