Molecule SMILES: C#Cc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 6.11546, 1.33844, 1.10103
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1018.6113
Zero-point vibrational energy (Hartree): 0.108032
Internal energy at 0 K (Hartree): -341.589678
Internal energy at 298.15 K (Hartree): -341.582078
Enthalpy at 298.15 K (Hartree): -341.581134
Free energy at 298.15 K (Hartree): -341.621171
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1468.174022174
Atomization energy at 298.15 K (kcal/mol): -1475.8484572441
Atomization enthalpy at 298.15 K (kcal/mol): -1483.553012746
Atomization free energy at 298.15 K (kcal/mol): -1374.190116717