Molecule SMILES: C#CCc1cnoc1
Rotational constants A, B, C (GHz): 5.86887, 1.26851, 1.12114
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1004.9908
Zero-point vibrational energy (Hartree): 0.09527
Internal energy at 0 K (Hartree): -361.418006
Internal energy at 298.15 K (Hartree): -361.410974
Enthalpy at 298.15 K (Hartree): -361.410029
Free energy at 298.15 K (Hartree): -361.450327
Heat capacity at 298.15 K (cal/mol K): 25.31
Atomization energy at 0 K (kcal/mol): -1372.719235621
Atomization energy at 298.15 K (kcal/mol): -1379.8615430591
Atomization enthalpy at 298.15 K (kcal/mol): -1386.972475047
Atomization free energy at 298.15 K (kcal/mol): -1285.9924717491