Molecule SMILES: CC#CCNC(C)C=O
Rotational constants A, B, C (GHz): 3.7638, 0.68504, 0.59711
Dipole moment mu (Debye): 3.1596
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1845.0517
Zero-point vibrational energy (Hartree): 0.167368
Internal energy at 0 K (Hartree): -403.122166
Internal energy at 298.15 K (Hartree): -403.110925
Enthalpy at 298.15 K (Hartree): -403.109981
Free energy at 298.15 K (Hartree): -403.161289
Heat capacity at 298.15 K (cal/mol K): 37.845
Atomization energy at 0 K (kcal/mol): -1909.710062371
Atomization energy at 298.15 K (kcal/mol): -1920.4316811451
Atomization enthalpy at 298.15 K (kcal/mol): -1931.693585168
Atomization free energy at 298.15 K (kcal/mol): -1778.011610996