Molecule SMILES: O=C1C=CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.41597, 1.78009, 1.48672
Dipole moment mu (Debye): 4.209
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 926.0642
Zero-point vibrational energy (Hartree): 0.100639
Internal energy at 0 K (Hartree): -399.515662
Internal energy at 298.15 K (Hartree): -399.508377
Enthalpy at 298.15 K (Hartree): -399.507433
Free energy at 298.15 K (Hartree): -399.547469
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1530.1512035771
Atomization energy at 298.15 K (kcal/mol): -1538.023931491
Atomization enthalpy at 298.15 K (kcal/mol): -1545.727859484
Atomization free energy at 298.15 K (kcal/mol): -1433.9747816741