Molecule SMILES: OCC1C(C#C)C2CN12
Rotational constants A, B, C (GHz): 2.33606, 1.44129, 1.07081
Dipole moment mu (Debye): 2.0626
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1154.9276
Zero-point vibrational energy (Hartree): 0.146972
Internal energy at 0 K (Hartree): -401.854721
Internal energy at 298.15 K (Hartree): -401.846058
Enthalpy at 298.15 K (Hartree): -401.845113
Free energy at 298.15 K (Hartree): -401.88818
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1742.2285377801
Atomization energy at 298.15 K (kcal/mol): -1752.7907692681
Atomization enthalpy at 298.15 K (kcal/mol): -1762.866053772
Atomization free energy at 298.15 K (kcal/mol): -1620.346837201