Molecule SMILES: C1C(CO1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.42153, 2.24968, 1.40711
Dipole moment mu (Debye): 2.7112
Isotropic polarizability alpha (Bohr^3): 59
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 853.7587
Zero-point vibrational energy (Hartree): 0.083744
Internal energy at 0 K (Hartree): -377.507582
Internal energy at 298.15 K (Hartree): -377.500213
Enthalpy at 298.15 K (Hartree): -377.499269
Free energy at 298.15 K (Hartree): -377.540349
Heat capacity at 298.15 K (cal/mol K): 25.005
Atomization energy at 0 K (kcal/mol): -1280.324810461
Atomization energy at 298.15 K (kcal/mol): -1286.366467113
Atomization enthalpy at 298.15 K (kcal/mol): -1292.885030605
Atomization free energy at 298.15 K (kcal/mol): -1200.25528957