Molecule SMILES: OCC1=NCC(O1)C#C
Rotational constants A, B, C (GHz): 4.25832, 0.94498, 0.85935
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1333.2945
Zero-point vibrational energy (Hartree): 0.123233
Internal energy at 0 K (Hartree): -437.859336
Internal energy at 298.15 K (Hartree): -437.850495
Enthalpy at 298.15 K (Hartree): -437.849551
Free energy at 298.15 K (Hartree): -437.893832
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1608.791258966
Atomization energy at 298.15 K (kcal/mol): -1617.464060855
Atomization enthalpy at 298.15 K (kcal/mol): -1626.353980858
Atomization free energy at 298.15 K (kcal/mol): -1500.67522332