Molecule SMILES: CCC(C#N)(C#N)C#N
Rotational constants A, B, C (GHz): 1.72931, 1.4608, 1.29074
Dipole moment mu (Debye): 3.9936
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.3621
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1109.9099
Zero-point vibrational energy (Hartree): 0.099164
Internal energy at 0 K (Hartree): -395.746657
Internal energy at 298.15 K (Hartree): -395.737282
Enthalpy at 298.15 K (Hartree): -395.736338
Free energy at 298.15 K (Hartree): -395.780995
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1514.2275351931
Atomization energy at 298.15 K (kcal/mol): -1520.788141788
Atomization enthalpy at 298.15 K (kcal/mol): -1528.492069781
Atomization free energy at 298.15 K (kcal/mol): -1419.2791484031