Molecule SMILES: OCC12CCN1C2C#C
Rotational constants A, B, C (GHz): 2.53057, 1.31936, 1.08365
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1172.9635
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -401.859571
Internal energy at 298.15 K (Hartree): -401.850707
Enthalpy at 298.15 K (Hartree): -401.849763
Free energy at 298.15 K (Hartree): -401.893235
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1745.2719564301
Atomization energy at 298.15 K (kcal/mol): -1755.7080586091
Atomization enthalpy at 298.15 K (kcal/mol): -1765.783970622
Atomization free energy at 298.15 K (kcal/mol): -1623.5188951961