Molecule SMILES: CC(=O)NC(CO)C#C
Rotational constants A, B, C (GHz): 2.38843, 1.01169, 0.86451
Dipole moment mu (Debye): 2.7335
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1415.9016
Zero-point vibrational energy (Hartree): 0.14473
Internal energy at 0 K (Hartree): -439.080241
Internal energy at 298.15 K (Hartree): -439.069752
Enthalpy at 298.15 K (Hartree): -439.068808
Free energy at 298.15 K (Hartree): -439.117265
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -1747.068514697
Atomization energy at 298.15 K (kcal/mol): -1756.484287242
Atomization enthalpy at 298.15 K (kcal/mol): -1766.560199255
Atomization free energy at 298.15 K (kcal/mol): -1627.167860031