Molecule SMILES: C#CC1(OC1C#N)C#C
Rotational constants A, B, C (GHz): 2.63503, 1.32968, 1.01143
Dipole moment mu (Debye): 3.5967
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1126.3714
Zero-point vibrational energy (Hartree): 0.073451
Internal energy at 0 K (Hartree): -398.250545
Internal energy at 298.15 K (Hartree): -398.24193
Enthalpy at 298.15 K (Hartree): -398.240986
Free energy at 298.15 K (Hartree): -398.283923
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1364.1305199381
Atomization energy at 298.15 K (kcal/mol): -1369.3915553941
Atomization enthalpy at 298.15 K (kcal/mol): -1375.909491377
Atomization free energy at 298.15 K (kcal/mol): -1282.3108764461