Molecule SMILES: OCC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 6.05006, 0.5819, 0.55359
Dipole moment mu (Debye): 3.2523
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1933.5298
Zero-point vibrational energy (Hartree): 0.122724
Internal energy at 0 K (Hartree): -437.835809
Internal energy at 298.15 K (Hartree): -437.826464
Enthalpy at 298.15 K (Hartree): -437.82552
Free energy at 298.15 K (Hartree): -437.871728
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1594.0278547231
Atomization energy at 298.15 K (kcal/mol): -1602.384392076
Atomization enthalpy at 298.15 K (kcal/mol): -1611.274312079
Atomization free energy at 298.15 K (kcal/mol): -1486.804764384