Molecule SMILES: CC1COC1(CN)C#N
Rotational constants A, B, C (GHz): 2.01223, 1.40654, 1.21894
Dipole moment mu (Debye): 5.4542
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1171.3936
Zero-point vibrational energy (Hartree): 0.158751
Internal energy at 0 K (Hartree): -419.192451
Internal energy at 298.15 K (Hartree): -419.182782
Enthalpy at 298.15 K (Hartree): -419.181838
Free energy at 298.15 K (Hartree): -419.227164
Heat capacity at 298.15 K (cal/mol K): 34.87
Atomization energy at 0 K (kcal/mol): -1805.2103610921
Atomization energy at 298.15 K (kcal/mol): -1816.029243761
Atomization enthalpy at 298.15 K (kcal/mol): -1826.698151779
Atomization free energy at 298.15 K (kcal/mol): -1677.1219689941