Molecule SMILES: OC1COC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.66704, 1.39941, 1.11256
Dipole moment mu (Debye): 3.696
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1068.9531
Zero-point vibrational energy (Hartree): 0.100015
Internal energy at 0 K (Hartree): -473.833936
Internal energy at 298.15 K (Hartree): -473.825771
Enthalpy at 298.15 K (Hartree): -473.824827
Free energy at 298.15 K (Hartree): -473.867326
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1456.5192975171
Atomization energy at 298.15 K (kcal/mol): -1463.838562493
Atomization enthalpy at 298.15 K (kcal/mol): -1471.542490486
Atomization free energy at 298.15 K (kcal/mol): -1360.824175017