Molecule SMILES: CC(C)(C#C)C(=O)N
Rotational constants A, B, C (GHz): 2.68265, 1.86094, 1.44064
Dipole moment mu (Debye): 2.9388
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 938.8243
Zero-point vibrational energy (Hartree): 0.139215
Internal energy at 0 K (Hartree): -363.872955
Internal energy at 298.15 K (Hartree): -363.863498
Enthalpy at 298.15 K (Hartree): -363.862554
Free energy at 298.15 K (Hartree): -363.906883
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1657.5185878341
Atomization energy at 298.15 K (kcal/mol): -1666.6933969231
Atomization enthalpy at 298.15 K (kcal/mol): -1676.17694044
Atomization free energy at 298.15 K (kcal/mol): -1545.0583073811