Molecule SMILES: CC1OC11COC1C#N
Rotational constants A, B, C (GHz): 2.49352, 1.33452, 1.0648
Dipole moment mu (Debye): 3.5093
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1158.5368
Zero-point vibrational energy (Hartree): 0.122457
Internal energy at 0 K (Hartree): -437.85244
Internal energy at 298.15 K (Hartree): -437.843857
Enthalpy at 298.15 K (Hartree): -437.842913
Free energy at 298.15 K (Hartree): -437.886169
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1604.4639569021
Atomization energy at 298.15 K (kcal/mol): -1613.2986561131
Atomization enthalpy at 298.15 K (kcal/mol): -1622.188576116
Atomization free energy at 298.15 K (kcal/mol): -1495.8666218531