Molecule SMILES: CC#CC(O)C#N
Rotational constants A, B, C (GHz): 4.85645, 1.42722, 1.15584
Dipole moment mu (Debye): 4.1824
Isotropic polarizability alpha (Bohr^3): 59.11
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 979.765
Zero-point vibrational energy (Hartree): 0.088005
Internal energy at 0 K (Hartree): -323.351196
Internal energy at 298.15 K (Hartree): -323.343089
Enthalpy at 298.15 K (Hartree): -323.342145
Free energy at 298.15 K (Hartree): -323.384893
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1234.6434102791
Atomization energy at 298.15 K (kcal/mol): -1240.2219652891
Atomization enthalpy at 298.15 K (kcal/mol): -1246.74115629
Atomization free energy at 298.15 K (kcal/mol): -1157.907217196