Molecule SMILES: CCNC(C=O)C#CC
Rotational constants A, B, C (GHz): 2.5597, 0.79061, 0.64809
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1803.2217
Zero-point vibrational energy (Hartree): 0.167333
Internal energy at 0 K (Hartree): -403.122207
Internal energy at 298.15 K (Hartree): -403.11092
Enthalpy at 298.15 K (Hartree): -403.109976
Free energy at 298.15 K (Hartree): -403.161109
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -1909.73579024
Atomization energy at 298.15 K (kcal/mol): -1920.4285436001
Atomization enthalpy at 298.15 K (kcal/mol): -1931.690447623
Atomization free energy at 298.15 K (kcal/mol): -1777.898659376