Molecule SMILES: COC(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 2.32475, 1.21105, 0.94751
Dipole moment mu (Debye): 3.2354
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1273.2618
Zero-point vibrational energy (Hartree): 0.133549
Internal energy at 0 K (Hartree): -417.958971
Internal energy at 298.15 K (Hartree): -417.94877
Enthalpy at 298.15 K (Hartree): -417.947826
Free energy at 298.15 K (Hartree): -417.994329
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1659.0421796861
Atomization energy at 298.15 K (kcal/mol): -1667.7501220791
Atomization enthalpy at 298.15 K (kcal/mol): -1677.233038087
Atomization free energy at 298.15 K (kcal/mol): -1544.7294926651