Molecule SMILES: Cn1c(nc(n1)O)C#C
Rotational constants A, B, C (GHz): 3.24631, 1.32202, 0.94505
Dipole moment mu (Debye): 2.9852
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1159.2325
Zero-point vibrational energy (Hartree): 0.101147
Internal energy at 0 K (Hartree): -432.865158
Internal energy at 298.15 K (Hartree): -432.856933
Enthalpy at 298.15 K (Hartree): -432.855989
Free energy at 298.15 K (Hartree): -432.898081
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1451.912126439
Atomization energy at 298.15 K (kcal/mol): -1459.193740875
Atomization enthalpy at 298.15 K (kcal/mol): -1466.897668868
Atomization free energy at 298.15 K (kcal/mol): -1355.819790742