Molecule SMILES: C(C#CC(=O)NC=O)O
Rotational constants A, B, C (GHz): 5.18307, 0.6005, 0.5424
Dipole moment mu (Debye): 5.2239
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1897.5097
Zero-point vibrational energy (Hartree): 0.098614
Internal energy at 0 K (Hartree): -473.824217
Internal energy at 298.15 K (Hartree): -473.814486
Enthalpy at 298.15 K (Hartree): -473.813541
Free energy at 298.15 K (Hartree): -473.861209
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1450.4205375461
Atomization energy at 298.15 K (kcal/mol): -1456.757123428
Atomization enthalpy at 298.15 K (kcal/mol): -1464.460423912
Atomization free energy at 298.15 K (kcal/mol): -1356.985702464