Molecule SMILES: OC(C#C)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.40682, 1.22255, 0.92822
Dipole moment mu (Debye): 1.8213
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1177.4128
Zero-point vibrational energy (Hartree): 0.099671
Internal energy at 0 K (Hartree): -436.629026
Internal energy at 298.15 K (Hartree): -436.620884
Enthalpy at 298.15 K (Hartree): -436.61994
Free energy at 298.15 K (Hartree): -436.662701
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1464.6122810901
Atomization energy at 298.15 K (kcal/mol): -1471.9466062821
Atomization enthalpy at 298.15 K (kcal/mol): -1479.650534275
Atomization free energy at 298.15 K (kcal/mol): -1369.352022327