Molecule SMILES: C#CCOC=NCC#N
Rotational constants A, B, C (GHz): 2.75992, 0.85376, 0.71853
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1534.8113
Zero-point vibrational energy (Hartree): 0.109895
Internal energy at 0 K (Hartree): -416.767775
Internal energy at 298.15 K (Hartree): -416.758224
Enthalpy at 298.15 K (Hartree): -416.75728
Free energy at 298.15 K (Hartree): -416.803936
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1539.407588836
Atomization energy at 298.15 K (kcal/mol): -1546.746306591
Atomization enthalpy at 298.15 K (kcal/mol): -1555.043230589
Atomization free energy at 298.15 K (kcal/mol): -1438.969753314