Molecule SMILES: C#CCOC1=NCCC1
Rotational constants A, B, C (GHz): 6.11717, 0.76784, 0.6955
Dipole moment mu (Debye): 1.0453
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1595.6149
Zero-point vibrational energy (Hartree): 0.147351
Internal energy at 0 K (Hartree): -401.931158
Internal energy at 298.15 K (Hartree): -401.92228
Enthalpy at 298.15 K (Hartree): -401.921336
Free energy at 298.15 K (Hartree): -401.965702
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1790.193443213
Atomization energy at 298.15 K (kcal/mol): -1800.620760266
Atomization enthalpy at 298.15 K (kcal/mol): -1810.696672279
Atomization free energy at 298.15 K (kcal/mol): -1668.992589899