Molecule SMILES: OC1C(OC11CC1)C#N
Rotational constants A, B, C (GHz): 3.08142, 1.20251, 0.98585
Dipole moment mu (Debye): 3.7982
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1189.7464
Zero-point vibrational energy (Hartree): 0.122776
Internal energy at 0 K (Hartree): -437.851398
Internal energy at 298.15 K (Hartree): -437.842914
Enthalpy at 298.15 K (Hartree): -437.841969
Free energy at 298.15 K (Hartree): -437.884947
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1603.8100925241
Atomization energy at 298.15 K (kcal/mol): -1612.7069151261
Atomization enthalpy at 298.15 K (kcal/mol): -1621.59620762
Atomization free energy at 298.15 K (kcal/mol): -1495.0998058551