Molecule SMILES: OC1(C#C)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.17904, 1.2932, 1.14832
Dipole moment mu (Debye): 1.1735
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1061.6291
Zero-point vibrational energy (Hartree): 0.122432
Internal energy at 0 K (Hartree): -400.604163
Internal energy at 298.15 K (Hartree): -400.596286
Enthalpy at 298.15 K (Hartree): -400.595342
Free energy at 298.15 K (Hartree): -400.636091
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1585.3437576721
Atomization energy at 298.15 K (kcal/mol): -1594.6221057461
Atomization enthalpy at 298.15 K (kcal/mol): -1603.512025749
Atomization free energy at 298.15 K (kcal/mol): -1475.8723025861