Molecule SMILES: Cn1c(c(nn1)C#C)O
Rotational constants A, B, C (GHz): 3.56623, 1.31967, 0.96913
Dipole moment mu (Debye): 4.4689
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1142.5763
Zero-point vibrational energy (Hartree): 0.1
Internal energy at 0 K (Hartree): -432.83373
Internal energy at 298.15 K (Hartree): -432.825188
Enthalpy at 298.15 K (Hartree): -432.824244
Free energy at 298.15 K (Hartree): -432.867316
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1432.190773587
Atomization energy at 298.15 K (kcal/mol): -1439.27346767
Atomization enthalpy at 298.15 K (kcal/mol): -1446.977395663
Atomization free energy at 298.15 K (kcal/mol): -1336.514476357