Molecule SMILES: C#CC1(COC=N1)C#C
Rotational constants A, B, C (GHz): 2.18897, 1.67708, 1.21693
Dipole moment mu (Debye): 1.607
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1036.9137
Zero-point vibrational energy (Hartree): 0.099004
Internal energy at 0 K (Hartree): -399.475279
Internal energy at 298.15 K (Hartree): -399.466944
Enthalpy at 298.15 K (Hartree): -399.466
Free energy at 298.15 K (Hartree): -399.508772
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1504.8105076301
Atomization energy at 298.15 K (kcal/mol): -1512.024351094
Atomization enthalpy at 298.15 K (kcal/mol): -1519.728279087
Atomization free energy at 298.15 K (kcal/mol): -1409.6920659011