Molecule SMILES: OC12C3C4C1C2(C#C)N34
Rotational constants A, B, C (GHz): 2.89998, 1.71848, 1.308
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 949.8337
Zero-point vibrational energy (Hartree): 0.098866
Internal energy at 0 K (Hartree): -399.38064
Internal energy at 298.15 K (Hartree): -399.373358
Enthalpy at 298.15 K (Hartree): -399.372414
Free energy at 298.15 K (Hartree): -399.412138
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1445.4236833791
Atomization energy at 298.15 K (kcal/mol): -1453.2982938201
Atomization enthalpy at 298.15 K (kcal/mol): -1461.002221813
Atomization free energy at 298.15 K (kcal/mol): -1349.0533611951