Molecule SMILES: C#CC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.17156, 1.92728, 1.23731
Dipole moment mu (Debye): 4.4071
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 988.1686
Zero-point vibrational energy (Hartree): 0.099646
Internal energy at 0 K (Hartree): -399.467763
Internal energy at 298.15 K (Hartree): -399.459987
Enthalpy at 298.15 K (Hartree): -399.459043
Free energy at 298.15 K (Hartree): -399.500222
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1500.0941499861
Atomization energy at 298.15 K (kcal/mol): -1507.6587709811
Atomization enthalpy at 298.15 K (kcal/mol): -1515.362698974
Atomization free energy at 298.15 K (kcal/mol): -1404.326863951