Molecule SMILES: C#CCn1ncc(n1)O
Rotational constants A, B, C (GHz): 3.99265, 1.01795, 0.9137
Dipole moment mu (Debye): 1.3214
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1247.1777
Zero-point vibrational energy (Hartree): 0.101176
Internal energy at 0 K (Hartree): -432.827965
Internal energy at 298.15 K (Hartree): -432.819929
Enthalpy at 298.15 K (Hartree): -432.818985
Free energy at 298.15 K (Hartree): -432.861621
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1428.573184202
Atomization energy at 298.15 K (kcal/mol): -1435.973397839
Atomization enthalpy at 298.15 K (kcal/mol): -1443.677325832
Atomization free energy at 298.15 K (kcal/mol): -1332.940812602