Molecule SMILES: CCOC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.43631, 1.04665, 0.91758
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1397.4174
Zero-point vibrational energy (Hartree): 0.167647
Internal energy at 0 K (Hartree): -440.29097
Internal energy at 298.15 K (Hartree): -440.280158
Enthalpy at 298.15 K (Hartree): -440.279214
Free energy at 298.15 K (Hartree): -440.326982
Heat capacity at 298.15 K (cal/mol K): 38.299
Atomization energy at 0 K (kcal/mol): -1878.9602388441
Atomization energy at 298.15 K (kcal/mol): -1889.9504314701
Atomization enthalpy at 298.15 K (kcal/mol): -1901.212335493
Atomization free energy at 298.15 K (kcal/mol): -1745.053583298