Molecule SMILES: C(C#CCO)C(=O)N
Rotational constants A, B, C (GHz): 6.4966, 0.73016, 0.69436
Dipole moment mu (Debye): 2.1294
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1572.6991
Zero-point vibrational energy (Hartree): 0.116335
Internal energy at 0 K (Hartree): -399.790563
Internal energy at 298.15 K (Hartree): -399.780833
Enthalpy at 298.15 K (Hartree): -399.779889
Free energy at 298.15 K (Hartree): -399.828119
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1469.4836334571
Atomization energy at 298.15 K (kcal/mol): -1476.709399592
Atomization enthalpy at 298.15 K (kcal/mol): -1485.006951099
Atomization free energy at 298.15 K (kcal/mol): -1372.414893756