Molecule SMILES: C#CCn1ccnc1O
Rotational constants A, B, C (GHz): 3.1287, 1.24478, 0.97297
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1174.399
Zero-point vibrational energy (Hartree): 0.112861
Internal energy at 0 K (Hartree): -416.805349
Internal energy at 298.15 K (Hartree): -416.797081
Enthalpy at 298.15 K (Hartree): -416.796136
Free energy at 298.15 K (Hartree): -416.839469
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1562.985612002
Atomization energy at 298.15 K (kcal/mol): -1571.129423804
Atomization enthalpy at 298.15 K (kcal/mol): -1579.425720293
Atomization free energy at 298.15 K (kcal/mol): -1461.267030611