Molecule SMILES: C(CC(=O)N)C#CCO
Rotational constants A, B, C (GHz): 5.08059, 0.49692, 0.45759
Dipole moment mu (Debye): 2.8082
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 2282.7478
Zero-point vibrational energy (Hartree): 0.144703
Internal energy at 0 K (Hartree): -439.084629
Internal energy at 298.15 K (Hartree): -439.073375
Enthalpy at 298.15 K (Hartree): -439.072431
Free energy at 298.15 K (Hartree): -439.125445
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -1749.8220241891
Atomization energy at 298.15 K (kcal/mol): -1758.757752349
Atomization enthalpy at 298.15 K (kcal/mol): -1768.833664362
Atomization free energy at 298.15 K (kcal/mol): -1632.300883651