Molecule SMILES: C1CC1(C#N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.20654, 1.683, 1.0306
Dipole moment mu (Debye): 5.0386
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.3163
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1083.3619
Zero-point vibrational energy (Hartree): 0.08809
Internal energy at 0 K (Hartree): -415.623621
Internal energy at 298.15 K (Hartree): -415.615263
Enthalpy at 298.15 K (Hartree): -415.614319
Free energy at 298.15 K (Hartree): -415.657331
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1449.2922763641
Atomization energy at 298.15 K (kcal/mol): -1455.602506868
Atomization enthalpy at 298.15 K (kcal/mol): -1462.713438856
Atomization free energy at 298.15 K (kcal/mol): -1360.687378055