Molecule SMILES: Cn1cc(cc1N)C#C
Rotational constants A, B, C (GHz): 3.96281, 1.06323, 0.84538
Dipole moment mu (Debye): 3.0832
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1329.9886
Zero-point vibrational energy (Hartree): 0.135823
Internal energy at 0 K (Hartree): -380.873648
Internal energy at 298.15 K (Hartree): -380.864467
Enthalpy at 298.15 K (Hartree): -380.863523
Free energy at 298.15 K (Hartree): -380.90736
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1742.177082042
Atomization energy at 298.15 K (kcal/mol): -1751.525711124
Atomization enthalpy at 298.15 K (kcal/mol): -1761.008627132
Atomization free energy at 298.15 K (kcal/mol): -1627.087538879