Molecule SMILES: CC#CC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.09382, 1.11675, 0.92577
Dipole moment mu (Debye): 5.9014
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.3024
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1318.3755
Zero-point vibrational energy (Hartree): 0.085502
Internal energy at 0 K (Hartree): -415.575703
Internal energy at 298.15 K (Hartree): -415.565718
Enthalpy at 298.15 K (Hartree): -415.564774
Free energy at 298.15 K (Hartree): -415.612172
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1419.223300102
Atomization energy at 298.15 K (kcal/mol): -1424.512573463
Atomization enthalpy at 298.15 K (kcal/mol): -1431.6235054511
Atomization free energy at 298.15 K (kcal/mol): -1332.349699124