Molecule SMILES: OC1C2(CN2)CC11CN1
Rotational constants A, B, C (GHz): 3.14599, 1.30582, 1.09323
Dipole moment mu (Debye): 1.041
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1149.0183
Zero-point vibrational energy (Hartree): 0.159873
Internal energy at 0 K (Hartree): -419.132634
Internal energy at 298.15 K (Hartree): -419.124294
Enthalpy at 298.15 K (Hartree): -419.12335
Free energy at 298.15 K (Hartree): -419.165582
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1767.674655239
Atomization energy at 298.15 K (kcal/mol): -1779.3274973691
Atomization enthalpy at 298.15 K (kcal/mol): -1789.996405387
Atomization free energy at 298.15 K (kcal/mol): -1638.478709756