Molecule SMILES: C#CCc1ccno1
Rotational constants A, B, C (GHz): 6.62243, 1.29929, 1.09344
Dipole moment mu (Debye): 2.7015
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1001.9968
Zero-point vibrational energy (Hartree): 0.095094
Internal energy at 0 K (Hartree): -361.423173
Internal energy at 298.15 K (Hartree): -361.416144
Enthalpy at 298.15 K (Hartree): -361.4152
Free energy at 298.15 K (Hartree): -361.455201
Heat capacity at 298.15 K (cal/mol K): 25.373
Atomization energy at 0 K (kcal/mol): -1375.9615746241
Atomization energy at 298.15 K (kcal/mol): -1383.105764589
Atomization enthalpy at 298.15 K (kcal/mol): -1390.217324086
Atomization free energy at 298.15 K (kcal/mol): -1289.0509506151