Molecule SMILES: C#Cc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.77617, 1.957, 1.29079
Dipole moment mu (Debye): 3.3031
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 862.3223
Zero-point vibrational energy (Hartree): 0.084092
Internal energy at 0 K (Hartree): -377.519384
Internal energy at 298.15 K (Hartree): -377.512342
Enthalpy at 298.15 K (Hartree): -377.511398
Free energy at 298.15 K (Hartree): -377.550438
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1287.730671679
Atomization energy at 298.15 K (kcal/mol): -1293.977523774
Atomization enthalpy at 298.15 K (kcal/mol): -1300.496087266
Atomization free energy at 298.15 K (kcal/mol): -1206.586227871