Molecule SMILES: ON=C1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.84735, 1.27854, 1.06606
Dipole moment mu (Debye): 0.8738
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1131.1817
Zero-point vibrational energy (Hartree): 0.110867
Internal energy at 0 K (Hartree): -416.672816
Internal energy at 298.15 K (Hartree): -416.664684
Enthalpy at 298.15 K (Hartree): -416.66374
Free energy at 298.15 K (Hartree): -416.705613
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1479.819961705
Atomization energy at 298.15 K (kcal/mol): -1488.0491147311
Atomization enthalpy at 298.15 K (kcal/mol): -1496.346038729
Atomization free energy at 298.15 K (kcal/mol): -1377.271185907