Molecule SMILES: OC(C#C)C1=CON=N1
Rotational constants A, B, C (GHz): 3.34063, 1.20971, 0.94875
Dipole moment mu (Debye): 3.0537
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1154.127
Zero-point vibrational energy (Hartree): 0.087131
Internal energy at 0 K (Hartree): -452.669888
Internal energy at 298.15 K (Hartree): -452.66173
Enthalpy at 298.15 K (Hartree): -452.660786
Free energy at 298.15 K (Hartree): -452.703519
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1341.6493825041
Atomization energy at 298.15 K (kcal/mol): -1348.0844872991
Atomization enthalpy at 298.15 K (kcal/mol): -1355.195419287
Atomization free energy at 298.15 K (kcal/mol): -1252.738887312