Molecule SMILES: C#CC1N=COC1C#N
Rotational constants A, B, C (GHz): 2.18064, 1.88937, 1.12117
Dipole moment mu (Debye): 2.7074
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1017.9953
Zero-point vibrational energy (Hartree): 0.088879
Internal energy at 0 K (Hartree): -415.581052
Internal energy at 298.15 K (Hartree): -415.57317
Enthalpy at 298.15 K (Hartree): -415.572225
Free energy at 298.15 K (Hartree): -415.614678
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1422.579845743
Atomization energy at 298.15 K (kcal/mol): -1429.188770531
Atomization enthalpy at 298.15 K (kcal/mol): -1436.29907501
Atomization free energy at 298.15 K (kcal/mol): -1333.922236678