Molecule SMILES: CC(=O)CN1CC1C#C
Rotational constants A, B, C (GHz): 3.31238, 0.92408, 0.79494
Dipole moment mu (Debye): 2.4224
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1442.9873
Zero-point vibrational energy (Hartree): 0.143881
Internal energy at 0 K (Hartree): -401.897548
Internal energy at 298.15 K (Hartree): -401.887741
Enthalpy at 298.15 K (Hartree): -401.886796
Free energy at 298.15 K (Hartree): -401.933575
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1769.102865723
Atomization energy at 298.15 K (kcal/mol): -1778.947226915
Atomization enthalpy at 298.15 K (kcal/mol): -1789.022511419
Atomization free energy at 298.15 K (kcal/mol): -1648.832608256