Molecule SMILES: OC(C#C)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.42814, 1.23512, 0.94696
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1181.0674
Zero-point vibrational energy (Hartree): 0.112971
Internal energy at 0 K (Hartree): -416.799247
Internal energy at 298.15 K (Hartree): -416.790998
Enthalpy at 298.15 K (Hartree): -416.790054
Free energy at 298.15 K (Hartree): -416.832751
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1559.156552084
Atomization energy at 298.15 K (kcal/mol): -1567.3122865571
Atomization enthalpy at 298.15 K (kcal/mol): -1575.609210555
Atomization free energy at 298.15 K (kcal/mol): -1457.051425149