Molecule SMILES: Cn1c(c(nn1)O)C#C
Rotational constants A, B, C (GHz): 2.15329, 1.89261, 1.01373
Dipole moment mu (Debye): 2.6137
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1092.729
Zero-point vibrational energy (Hartree): 0.100456
Internal energy at 0 K (Hartree): -432.837783
Internal energy at 298.15 K (Hartree): -432.829431
Enthalpy at 298.15 K (Hartree): -432.828487
Free energy at 298.15 K (Hartree): -432.870877
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1434.734067564
Atomization energy at 298.15 K (kcal/mol): -1441.935988357
Atomization enthalpy at 298.15 K (kcal/mol): -1449.63991635
Atomization free energy at 298.15 K (kcal/mol): -1338.749035906