Molecule SMILES: OCC#CC1NC1C#C
Rotational constants A, B, C (GHz): 2.9995, 0.78078, 0.66096
Dipole moment mu (Debye): 1.9933
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1659.0792
Zero-point vibrational energy (Hartree): 0.12204
Internal energy at 0 K (Hartree): -400.640187
Internal energy at 298.15 K (Hartree): -400.630542
Enthalpy at 298.15 K (Hartree): -400.629598
Free energy at 298.15 K (Hartree): -400.676755
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1607.9491418881
Atomization energy at 298.15 K (kcal/mol): -1616.11805405
Atomization enthalpy at 298.15 K (kcal/mol): -1625.007974053
Atomization free energy at 298.15 K (kcal/mol): -1501.389328562