Molecule SMILES: C#CC1COC(=N1)C#C
Rotational constants A, B, C (GHz): 4.3446, 1.00526, 0.87871
Dipole moment mu (Debye): 1.3462
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1271.2343
Zero-point vibrational energy (Hartree): 0.099333
Internal energy at 0 K (Hartree): -399.484696
Internal energy at 298.15 K (Hartree): -399.476353
Enthalpy at 298.15 K (Hartree): -399.475408
Free energy at 298.15 K (Hartree): -399.518536
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1510.7197598831
Atomization energy at 298.15 K (kcal/mol): -1517.928583275
Atomization enthalpy at 298.15 K (kcal/mol): -1525.631883759
Atomization free energy at 298.15 K (kcal/mol): -1415.819063777