Molecule SMILES: CC(=O)N(C)CC#C
Rotational constants A, B, C (GHz): 3.73738, 1.30869, 1.09499
Dipole moment mu (Debye): 3.3925
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1110.3775
Zero-point vibrational energy (Hartree): 0.139334
Internal energy at 0 K (Hartree): -363.855986
Internal energy at 298.15 K (Hartree): -363.846488
Enthalpy at 298.15 K (Hartree): -363.845544
Free energy at 298.15 K (Hartree): -363.890959
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1646.870387613
Atomization energy at 298.15 K (kcal/mol): -1656.0194688331
Atomization enthalpy at 298.15 K (kcal/mol): -1665.50301235
Atomization free energy at 298.15 K (kcal/mol): -1535.065854065