Molecule SMILES: COC(C)C(OC)C#N
Rotational constants A, B, C (GHz): 2.09818, 1.24677, 0.91391
Dipole moment mu (Debye): 3.7201
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1368.0244
Zero-point vibrational energy (Hartree): 0.167324
Internal energy at 0 K (Hartree): -440.273212
Internal energy at 298.15 K (Hartree): -440.262238
Enthalpy at 298.15 K (Hartree): -440.261293
Free energy at 298.15 K (Hartree): -440.309886
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1867.8169340221
Atomization energy at 298.15 K (kcal/mol): -1878.7054701901
Atomization enthalpy at 298.15 K (kcal/mol): -1889.966746704
Atomization free energy at 298.15 K (kcal/mol): -1734.3256894341