Molecule SMILES: C#CC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.27874, 1.60011, 1.52982
Dipole moment mu (Debye): 0.8561
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 917.2986
Zero-point vibrational energy (Hartree): 0.124713
Internal energy at 0 K (Hartree): -400.631083
Internal energy at 298.15 K (Hartree): -400.624228
Enthalpy at 298.15 K (Hartree): -400.623284
Free energy at 298.15 K (Hartree): -400.66223
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1602.2362999521
Atomization energy at 298.15 K (kcal/mol): -1612.1559622241
Atomization enthalpy at 298.15 K (kcal/mol): -1621.045882227
Atomization free energy at 298.15 K (kcal/mol): -1492.2747603371