Molecule SMILES: O=C1CC2C(OC12)C#N
Rotational constants A, B, C (GHz): 5.38925, 1.03515, 0.94456
Dipole moment mu (Debye): 3.2319
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1167.6956
Zero-point vibrational energy (Hartree): 0.100349
Internal energy at 0 K (Hartree): -436.665383
Internal energy at 298.15 K (Hartree): -436.657886
Enthalpy at 298.15 K (Hartree): -436.656942
Free energy at 298.15 K (Hartree): -436.698018
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1487.4266258031
Atomization energy at 298.15 K (kcal/mol): -1495.1656943001
Atomization enthalpy at 298.15 K (kcal/mol): -1502.869622293
Atomization free energy at 298.15 K (kcal/mol): -1391.51375768