Molecule SMILES: OC1COC(C#N)C1O
Rotational constants A, B, C (GHz): 2.0608, 1.69091, 1.36729
Dipole moment mu (Debye): 4.0963
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1004.6302
Zero-point vibrational energy (Hartree): 0.124389
Internal energy at 0 K (Hartree): -475.023561
Internal energy at 298.15 K (Hartree): -475.014911
Enthalpy at 298.15 K (Hartree): -475.013967
Free energy at 298.15 K (Hartree): -475.057626
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1575.1680717281
Atomization energy at 298.15 K (kcal/mol): -1583.960100327
Atomization enthalpy at 298.15 K (kcal/mol): -1592.85002033
Atomization free energy at 298.15 K (kcal/mol): -1466.5255560311