Molecule SMILES: C#Cc1cc(no1)N
Rotational constants A, B, C (GHz): 7.68219, 1.30267, 1.11524
Dipole moment mu (Debye): 3.2172
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 982.305
Zero-point vibrational energy (Hartree): 0.083986
Internal energy at 0 K (Hartree): -377.483613
Internal energy at 298.15 K (Hartree): -377.476681
Enthalpy at 298.15 K (Hartree): -377.475737
Free energy at 298.15 K (Hartree): -377.514525
Heat capacity at 298.15 K (cal/mol K): 26.087
Atomization energy at 0 K (kcal/mol): -1265.28404724
Atomization energy at 298.15 K (kcal/mol): -1271.599925325
Atomization enthalpy at 298.15 K (kcal/mol): -1278.118488817
Atomization free energy at 298.15 K (kcal/mol): -1184.050497154