Molecule SMILES: C#CC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.34449, 1.55314, 1.47556
Dipole moment mu (Debye): 0.6984
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 934.2222
Zero-point vibrational energy (Hartree): 0.125148
Internal energy at 0 K (Hartree): -400.653813
Internal energy at 298.15 K (Hartree): -400.646922
Enthalpy at 298.15 K (Hartree): -400.645978
Free energy at 298.15 K (Hartree): -400.685012
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1616.4995795221
Atomization energy at 298.15 K (kcal/mol): -1626.39665147
Atomization enthalpy at 298.15 K (kcal/mol): -1635.286571473
Atomization free energy at 298.15 K (kcal/mol): -1506.570670375