Molecule SMILES: O=CC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.6893, 1.75699, 1.20327
Dipole moment mu (Debye): 2.645
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 986.4648
Zero-point vibrational energy (Hartree): 0.116854
Internal energy at 0 K (Hartree): -362.599895
Internal energy at 298.15 K (Hartree): -362.591611
Enthalpy at 298.15 K (Hartree): -362.590667
Free energy at 298.15 K (Hartree): -362.633426
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1486.5136002081
Atomization energy at 298.15 K (kcal/mol): -1494.6473718661
Atomization enthalpy at 298.15 K (kcal/mol): -1502.944923373
Atomization free energy at 298.15 K (kcal/mol): -1387.1751604541