Molecule SMILES: CN=CNC(C#C)C#N
Rotational constants A, B, C (GHz): 2.67592, 0.95937, 0.77576
Dipole moment mu (Debye): 3.9915
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1476.8627
Zero-point vibrational energy (Hartree): 0.121858
Internal energy at 0 K (Hartree): -396.892764
Internal energy at 298.15 K (Hartree): -396.882838
Enthalpy at 298.15 K (Hartree): -396.881894
Free energy at 298.15 K (Hartree): -396.928655
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -1605.568372742
Atomization energy at 298.15 K (kcal/mol): -1613.560327366
Atomization enthalpy at 298.15 K (kcal/mol): -1622.450247369
Atomization free energy at 298.15 K (kcal/mol): -1498.223545657