Molecule SMILES: C#CC#CC1OC1C#N
Rotational constants A, B, C (GHz): 3.20278, 0.87388, 0.71599
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1467.06
Zero-point vibrational energy (Hartree): 0.075019
Internal energy at 0 K (Hartree): -398.270029
Internal energy at 298.15 K (Hartree): -398.261592
Enthalpy at 298.15 K (Hartree): -398.260648
Free energy at 298.15 K (Hartree): -398.303966
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1376.3569052941
Atomization energy at 298.15 K (kcal/mol): -1381.7296373521
Atomization enthalpy at 298.15 K (kcal/mol): -1388.247573335
Atomization free energy at 298.15 K (kcal/mol): -1294.8880393331