Molecule SMILES: CC1COC(C)(O1)C#N
Rotational constants A, B, C (GHz): 2.61221, 1.311, 1.20341
Dipole moment mu (Debye): 3.7756
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1144.4616
Zero-point vibrational energy (Hartree): 0.146065
Internal energy at 0 K (Hartree): -439.108864
Internal energy at 298.15 K (Hartree): -439.099686
Enthalpy at 298.15 K (Hartree): -439.098742
Free energy at 298.15 K (Hartree): -439.143131
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1765.0297048041
Atomization energy at 298.15 K (kcal/mol): -1775.2681416481
Atomization enthalpy at 298.15 K (kcal/mol): -1785.344053661
Atomization free energy at 298.15 K (kcal/mol): -1643.399007825