Molecule SMILES: C#CCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.51766, 1.00035, 0.88768
Dipole moment mu (Debye): 5.4797
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1199.9709
Zero-point vibrational energy (Hartree): 0.092634
Internal energy at 0 K (Hartree): -398.607514
Internal energy at 298.15 K (Hartree): -398.598996
Enthalpy at 298.15 K (Hartree): -398.598052
Free energy at 298.15 K (Hartree): -398.641892
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1354.96135843
Atomization energy at 298.15 K (kcal/mol): -1361.170559985
Atomization enthalpy at 298.15 K (kcal/mol): -1368.282119482
Atomization free energy at 298.15 K (kcal/mol): -1269.269356899