Molecule SMILES: Cc1ccn(c1C#C)C
Rotational constants A, B, C (GHz): 2.01518, 1.89931, 0.98993
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1188.3017
Zero-point vibrational energy (Hartree): 0.146386
Internal energy at 0 K (Hartree): -364.829402
Internal energy at 298.15 K (Hartree): -364.819808
Enthalpy at 298.15 K (Hartree): -364.818864
Free energy at 298.15 K (Hartree): -364.864571
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1863.016490172
Atomization energy at 298.15 K (kcal/mol): -1872.9951382901
Atomization enthalpy at 298.15 K (kcal/mol): -1883.071050303
Atomization free energy at 298.15 K (kcal/mol): -1742.463853655