Molecule SMILES: CCC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.93132, 1.40994, 1.09987
Dipole moment mu (Debye): 6.0724
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1193.6726
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -380.891546
Internal energy at 298.15 K (Hartree): -380.882359
Enthalpy at 298.15 K (Hartree): -380.881415
Free energy at 298.15 K (Hartree): -380.926019
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1753.408238124
Atomization energy at 298.15 K (kcal/mol): -1762.7531021521
Atomization enthalpy at 298.15 K (kcal/mol): -1772.23601816
Atomization free energy at 298.15 K (kcal/mol): -1638.7962293101