Molecule SMILES: OC1COC2CC12C#N
Rotational constants A, B, C (GHz): 2.48941, 1.55645, 1.18872
Dipole moment mu (Debye): 2.4589
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1045.1913
Zero-point vibrational energy (Hartree): 0.125084
Internal energy at 0 K (Hartree): -437.880056
Internal energy at 298.15 K (Hartree): -437.872197
Enthalpy at 298.15 K (Hartree): -437.871253
Free energy at 298.15 K (Hartree): -437.912479
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1621.7932454461
Atomization energy at 298.15 K (kcal/mol): -1631.082261173
Atomization enthalpy at 298.15 K (kcal/mol): -1639.972181176
Atomization free energy at 298.15 K (kcal/mol): -1512.376383643