Molecule SMILES: C#CCN=C1CCO1
Rotational constants A, B, C (GHz): 6.25488, 1.02621, 0.99728
Dipole moment mu (Debye): 2.821
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1184.7978
Zero-point vibrational energy (Hartree): 0.117692
Internal energy at 0 K (Hartree): -362.615068
Internal energy at 298.15 K (Hartree): -362.607097
Enthalpy at 298.15 K (Hartree): -362.606153
Free energy at 298.15 K (Hartree): -362.648918
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1496.034794265
Atomization energy at 298.15 K (kcal/mol): -1504.3649762401
Atomization enthalpy at 298.15 K (kcal/mol): -1512.662527747
Atomization free energy at 298.15 K (kcal/mol): -1396.896529882