Molecule SMILES: CC#Cc1ccccn1
Rotational constants A, B, C (GHz): 5.68241, 0.845, 0.739
Dipole moment mu (Debye): 1.7817
Isotropic polarizability alpha (Bohr^3): 93.92
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1512.8114
Zero-point vibrational energy (Hartree): 0.125695
Internal energy at 0 K (Hartree): -363.653584
Internal energy at 298.15 K (Hartree): -363.645363
Enthalpy at 298.15 K (Hartree): -363.644419
Free energy at 298.15 K (Hartree): -363.688133
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1753.031732724
Atomization energy at 298.15 K (kcal/mol): -1762.094845211
Atomization enthalpy at 298.15 K (kcal/mol): -1770.984765214
Atomization free energy at 298.15 K (kcal/mol): -1645.461002399