Molecule SMILES: Cc1c(ccn1C)C#C
Rotational constants A, B, C (GHz): 3.26339, 1.28456, 0.9325
Dipole moment mu (Debye): 3.1338
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1242.7974
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -364.829355
Internal energy at 298.15 K (Hartree): -364.81998
Enthalpy at 298.15 K (Hartree): -364.819035
Free energy at 298.15 K (Hartree): -364.863548
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1862.986997249
Atomization energy at 298.15 K (kcal/mol): -1873.103069838
Atomization enthalpy at 298.15 K (kcal/mol): -1883.178354342
Atomization free energy at 298.15 K (kcal/mol): -1741.821911948