Molecule SMILES: CC1=CC2C(C#C)N2C1
Rotational constants A, B, C (GHz): 2.4684, 1.58327, 1.25842
Dipole moment mu (Debye): 1.5859
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1073.6716
Zero-point vibrational energy (Hartree): 0.146941
Internal energy at 0 K (Hartree): -364.763299
Internal energy at 298.15 K (Hartree): -364.754996
Enthalpy at 298.15 K (Hartree): -364.754051
Free energy at 298.15 K (Hartree): -364.795936
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1821.5362627451
Atomization energy at 298.15 K (kcal/mol): -1832.3250249821
Atomization enthalpy at 298.15 K (kcal/mol): -1842.400309486
Atomization free energy at 298.15 K (kcal/mol): -1699.3947734401