Molecule SMILES: C#CCn1cc(nc1)O
Rotational constants A, B, C (GHz): 4.15862, 0.96871, 0.8523
Dipole moment mu (Debye): 2.7808
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1310.8978
Zero-point vibrational energy (Hartree): 0.112764
Internal energy at 0 K (Hartree): -416.80167
Internal energy at 298.15 K (Hartree): -416.793419
Enthalpy at 298.15 K (Hartree): -416.792474
Free energy at 298.15 K (Hartree): -416.835425
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1560.677006391
Atomization energy at 298.15 K (kcal/mol): -1568.831485846
Atomization enthalpy at 298.15 K (kcal/mol): -1577.1277823351
Atomization free energy at 298.15 K (kcal/mol): -1458.729384215