Molecule SMILES: OCC1OC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.48363, 1.18851, 0.89237
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1255.1164
Zero-point vibrational energy (Hartree): 0.097763
Internal energy at 0 K (Hartree): -436.620981
Internal energy at 298.15 K (Hartree): -436.611893
Enthalpy at 298.15 K (Hartree): -436.610949
Free energy at 298.15 K (Hartree): -436.655298
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1459.563971185
Atomization energy at 298.15 K (kcal/mol): -1466.304672863
Atomization enthalpy at 298.15 K (kcal/mol): -1474.008600856
Atomization free energy at 298.15 K (kcal/mol): -1364.7065732001