Molecule SMILES: C#CC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.22031, 1.70128, 1.23672
Dipole moment mu (Debye): 3.1704
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1006.0537
Zero-point vibrational energy (Hartree): 0.088412
Internal energy at 0 K (Hartree): -415.580999
Internal energy at 298.15 K (Hartree): -415.573079
Enthalpy at 298.15 K (Hartree): -415.572135
Free energy at 298.15 K (Hartree): -415.613972
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1422.5465877661
Atomization energy at 298.15 K (kcal/mol): -1429.1316672121
Atomization enthalpy at 298.15 K (kcal/mol): -1436.2425992001
Atomization free energy at 298.15 K (kcal/mol): -1333.479215324