Molecule SMILES: OCC(CC#C)OC=N
Rotational constants A, B, C (GHz): 1.7632, 1.34468, 0.83609
Dipole moment mu (Debye): 3.1568
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1374.224
Zero-point vibrational energy (Hartree): 0.144791
Internal energy at 0 K (Hartree): -439.041817
Internal energy at 298.15 K (Hartree): -439.031701
Enthalpy at 298.15 K (Hartree): -439.030757
Free energy at 298.15 K (Hartree): -439.077799
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1722.9571088811
Atomization energy at 298.15 K (kcal/mol): -1732.606942283
Atomization enthalpy at 298.15 K (kcal/mol): -1742.682854296
Atomization free energy at 298.15 K (kcal/mol): -1602.4025898371