Molecule SMILES: C#Cc1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 2.07565, 1.88778, 0.98965
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1104.5665
Zero-point vibrational energy (Hartree): 0.101299
Internal energy at 0 K (Hartree): -432.859407
Internal energy at 298.15 K (Hartree): -432.850876
Enthalpy at 298.15 K (Hartree): -432.849932
Free energy at 298.15 K (Hartree): -432.892139
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1448.30332218
Atomization energy at 298.15 K (kcal/mol): -1455.392918862
Atomization enthalpy at 298.15 K (kcal/mol): -1463.096846855
Atomization free energy at 298.15 K (kcal/mol): -1352.091132264