Molecule SMILES: Cn1nc(c(n1)O)C#C
Rotational constants A, B, C (GHz): 3.05567, 1.33324, 0.93372
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1184.7901
Zero-point vibrational energy (Hartree): 0.100602
Internal energy at 0 K (Hartree): -432.841384
Internal energy at 298.15 K (Hartree): -432.83296
Enthalpy at 298.15 K (Hartree): -432.832016
Free energy at 298.15 K (Hartree): -432.87498
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1436.993727473
Atomization energy at 298.15 K (kcal/mol): -1444.150467618
Atomization enthalpy at 298.15 K (kcal/mol): -1451.854395611
Atomization free energy at 298.15 K (kcal/mol): -1341.323705333