Molecule SMILES: OC1C2CC1C2(O)C#N
Rotational constants A, B, C (GHz): 3.7276, 1.27589, 1.07568
Dipole moment mu (Debye): 3.9729
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1088.0718
Zero-point vibrational energy (Hartree): 0.123822
Internal energy at 0 K (Hartree): -437.833914
Internal energy at 298.15 K (Hartree): -437.825844
Enthalpy at 298.15 K (Hartree): -437.8249
Free energy at 298.15 K (Hartree): -437.866098
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1592.8387251681
Atomization energy at 298.15 K (kcal/mol): -1601.9953364961
Atomization enthalpy at 298.15 K (kcal/mol): -1610.885256499
Atomization free energy at 298.15 K (kcal/mol): -1483.2718887141