Molecule SMILES: C#CCOC=NCCO
Rotational constants A, B, C (GHz): 5.14654, 0.57319, 0.54308
Dipole moment mu (Debye): 4.4389
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1996.4085
Zero-point vibrational energy (Hartree): 0.144605
Internal energy at 0 K (Hartree): -439.030947
Internal energy at 298.15 K (Hartree): -439.020767
Enthalpy at 298.15 K (Hartree): -439.019822
Free energy at 298.15 K (Hartree): -439.068092
Heat capacity at 298.15 K (cal/mol K): 35.291
Atomization energy at 0 K (kcal/mol): -1716.1360860511
Atomization energy at 298.15 K (kcal/mol): -1725.745758877
Atomization enthalpy at 298.15 K (kcal/mol): -1735.821043381
Atomization free energy at 298.15 K (kcal/mol): -1596.311359974