Molecule SMILES: CC#Cc1conc1N
Rotational constants A, B, C (GHz): 3.69457, 0.96008, 0.7662
Dipole moment mu (Debye): 3.8214
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1431.1989
Zero-point vibrational energy (Hartree): 0.112475
Internal energy at 0 K (Hartree): -416.786595
Internal energy at 298.15 K (Hartree): -416.777806
Enthalpy at 298.15 K (Hartree): -416.776862
Free energy at 298.15 K (Hartree): -416.821409
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1551.217308216
Atomization energy at 298.15 K (kcal/mol): -1559.0341878291
Atomization enthalpy at 298.15 K (kcal/mol): -1567.331111827
Atomization free energy at 298.15 K (kcal/mol): -1449.9342180711