Molecule SMILES: OC1C2C3C(CN23)C1O
Rotational constants A, B, C (GHz): 2.90713, 1.71112, 1.37021
Dipole moment mu (Debye): 2.4088
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 961.2236
Zero-point vibrational energy (Hartree): 0.149874
Internal energy at 0 K (Hartree): -439.034907
Internal energy at 298.15 K (Hartree): -439.027722
Enthalpy at 298.15 K (Hartree): -439.026778
Free energy at 298.15 K (Hartree): -439.066237
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1718.621021691
Atomization energy at 298.15 K (kcal/mol): -1730.1100839721
Atomization enthalpy at 298.15 K (kcal/mol): -1740.185995985
Atomization free energy at 298.15 K (kcal/mol): -1595.1473307791