Molecule SMILES: OCC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 2.43822, 1.20822, 0.96574
Dipole moment mu (Debye): 2.8499
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1232.228
Zero-point vibrational energy (Hartree): 0.12234
Internal energy at 0 K (Hartree): -400.70923
Internal energy at 298.15 K (Hartree): -400.699934
Enthalpy at 298.15 K (Hartree): -400.69899
Free energy at 298.15 K (Hartree): -400.743545
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1651.2742457751
Atomization energy at 298.15 K (kcal/mol): -1659.662158578
Atomization enthalpy at 298.15 K (kcal/mol): -1668.552078581
Atomization free energy at 298.15 K (kcal/mol): -1543.300654672