Molecule SMILES: OCC1(CO)OC1C#N
Rotational constants A, B, C (GHz): 3.01362, 1.10639, 0.91795
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1243.1729
Zero-point vibrational energy (Hartree): 0.122751
Internal energy at 0 K (Hartree): -474.995416
Internal energy at 298.15 K (Hartree): -474.986276
Enthalpy at 298.15 K (Hartree): -474.985332
Free energy at 298.15 K (Hartree): -475.029652
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1557.5068309231
Atomization energy at 298.15 K (kcal/mol): -1565.991380112
Atomization enthalpy at 298.15 K (kcal/mol): -1574.8813001151
Atomization free energy at 298.15 K (kcal/mol): -1448.971619265