Molecule SMILES: O=COC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.20189, 1.17352, 0.80558
Dipole moment mu (Debye): 3.8943
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.3033
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1329.4932
Zero-point vibrational energy (Hartree): 0.098301
Internal energy at 0 K (Hartree): -473.812195
Internal energy at 298.15 K (Hartree): -473.803272
Enthalpy at 298.15 K (Hartree): -473.802328
Free energy at 298.15 K (Hartree): -473.848126
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1442.876624348
Atomization energy at 298.15 K (kcal/mol): -1449.720237502
Atomization enthalpy at 298.15 K (kcal/mol): -1457.424165495
Atomization free energy at 298.15 K (kcal/mol): -1348.7760022171