Molecule SMILES: OC1C2CN2C1CC#C
Rotational constants A, B, C (GHz): 3.13121, 1.1778, 0.98301
Dipole moment mu (Debye): 2.6683
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1220.8298
Zero-point vibrational energy (Hartree): 0.146235
Internal energy at 0 K (Hartree): -401.857177
Internal energy at 298.15 K (Hartree): -401.848325
Enthalpy at 298.15 K (Hartree): -401.847381
Free energy at 298.15 K (Hartree): -401.891105
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1743.769699884
Atomization energy at 298.15 K (kcal/mol): -1754.213332171
Atomization enthalpy at 298.15 K (kcal/mol): -1764.289244184
Atomization free energy at 298.15 K (kcal/mol): -1622.182301026