Molecule SMILES: OCC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.46154, 1.20615, 0.96695
Dipole moment mu (Debye): 4.308
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1227.6323
Zero-point vibrational energy (Hartree): 0.122395
Internal energy at 0 K (Hartree): -400.709348
Internal energy at 298.15 K (Hartree): -400.700101
Enthalpy at 298.15 K (Hartree): -400.699157
Free energy at 298.15 K (Hartree): -400.743542
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1651.348291837
Atomization energy at 298.15 K (kcal/mol): -1659.766952581
Atomization enthalpy at 298.15 K (kcal/mol): -1668.656872584
Atomization free energy at 298.15 K (kcal/mol): -1543.298772145