Molecule SMILES: CC1(COC1)C#N
Rotational constants A, B, C (GHz): 4.41885, 2.19212, 1.88453
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 710.0499
Zero-point vibrational energy (Hartree): 0.113327
Internal energy at 0 K (Hartree): -324.569062
Internal energy at 298.15 K (Hartree): -324.562117
Enthalpy at 298.15 K (Hartree): -324.561173
Free energy at 298.15 K (Hartree): -324.600037
Heat capacity at 298.15 K (cal/mol K): 24.612
Atomization energy at 0 K (kcal/mol): -1371.013666159
Atomization energy at 298.15 K (kcal/mol): -1379.098492115
Atomization enthalpy at 298.15 K (kcal/mol): -1386.803675126
Atomization free energy at 298.15 K (kcal/mol): -1279.198431806