Molecule SMILES: OC1CNC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.95492, 1.7303, 1.20713
Dipole moment mu (Debye): 4.6296
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1041.2385
Zero-point vibrational energy (Hartree): 0.100671
Internal energy at 0 K (Hartree): -432.847489
Internal energy at 298.15 K (Hartree): -432.838974
Enthalpy at 298.15 K (Hartree): -432.83803
Free energy at 298.15 K (Hartree): -432.88102
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1440.824669918
Atomization energy at 298.15 K (kcal/mol): -1447.924306744
Atomization enthalpy at 298.15 K (kcal/mol): -1455.628234737
Atomization free energy at 298.15 K (kcal/mol): -1345.113859693