Molecule SMILES: C1CC1C(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.07214, 1.47406, 1.25871
Dipole moment mu (Debye): 4.8311
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1077.6124
Zero-point vibrational energy (Hartree): 0.110595
Internal energy at 0 K (Hartree): -416.795629
Internal energy at 298.15 K (Hartree): -416.786493
Enthalpy at 298.15 K (Hartree): -416.785548
Free energy at 298.15 K (Hartree): -416.829717
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1556.886224522
Atomization energy at 298.15 K (kcal/mol): -1564.4853585121
Atomization enthalpy at 298.15 K (kcal/mol): -1572.781655001
Atomization free energy at 298.15 K (kcal/mol): -1455.147562843