Molecule SMILES: O=C1CCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.60637, 1.26151, 1.10274
Dipole moment mu (Debye): 4.0019
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1079.3978
Zero-point vibrational energy (Hartree): 0.113374
Internal energy at 0 K (Hartree): -416.826458
Internal energy at 298.15 K (Hartree): -416.818831
Enthalpy at 298.15 K (Hartree): -416.817887
Free energy at 298.15 K (Hartree): -416.859313
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1576.2316994831
Atomization energy at 298.15 K (kcal/mol): -1584.7777445541
Atomization enthalpy at 298.15 K (kcal/mol): -1593.074668552
Atomization free energy at 298.15 K (kcal/mol): -1473.719319207