Molecule SMILES: C#Cc1ncnc(n1)O
Rotational constants A, B, C (GHz): 3.76916, 1.30396, 0.9688
Dipole moment mu (Debye): 1.9261
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1101.9328
Zero-point vibrational energy (Hartree): 0.079102
Internal energy at 0 K (Hartree): -431.695035
Internal energy at 298.15 K (Hartree): -431.688033
Enthalpy at 298.15 K (Hartree): -431.687089
Free energy at 298.15 K (Hartree): -431.726689
Heat capacity at 298.15 K (cal/mol K): 26.039
Atomization energy at 0 K (kcal/mol): -1345.501032746
Atomization energy at 298.15 K (kcal/mol): -1351.772985201
Atomization enthalpy at 298.15 K (kcal/mol): -1358.290921184
Atomization free energy at 298.15 K (kcal/mol): -1261.9833499