Molecule SMILES: Cn1ccc(c1C#C)N
Rotational constants A, B, C (GHz): 2.03754, 1.92222, 0.99654
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1156.3823
Zero-point vibrational energy (Hartree): 0.135751
Internal energy at 0 K (Hartree): -380.875834
Internal energy at 298.15 K (Hartree): -380.866553
Enthalpy at 298.15 K (Hartree): -380.865609
Free energy at 298.15 K (Hartree): -380.909917
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1743.548816716
Atomization energy at 298.15 K (kcal/mol): -1752.8346948981
Atomization enthalpy at 298.15 K (kcal/mol): -1762.317610906
Atomization free energy at 298.15 K (kcal/mol): -1628.692079392