Molecule SMILES: OCC1(O)COC1C#N
Rotational constants A, B, C (GHz): 2.33521, 1.3468, 1.09971
Dipole moment mu (Debye): 4.0603
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1129.8661
Zero-point vibrational energy (Hartree): 0.122668
Internal energy at 0 K (Hartree): -474.99876
Internal energy at 298.15 K (Hartree): -474.989758
Enthalpy at 298.15 K (Hartree): -474.988814
Free energy at 298.15 K (Hartree): -475.032834
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1559.6052210191
Atomization energy at 298.15 K (kcal/mol): -1568.17636645
Atomization enthalpy at 298.15 K (kcal/mol): -1577.066286453
Atomization free energy at 298.15 K (kcal/mol): -1450.968352903