Molecule SMILES: OC1C(=O)OCC11CN1
Rotational constants A, B, C (GHz): 2.77546, 1.59392, 1.14702
Dipole moment mu (Debye): 1.9261
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1034.8722
Zero-point vibrational energy (Hartree): 0.125125
Internal energy at 0 K (Hartree): -475.029626
Internal energy at 298.15 K (Hartree): -475.021833
Enthalpy at 298.15 K (Hartree): -475.020889
Free energy at 298.15 K (Hartree): -475.062003
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1578.9739138131
Atomization energy at 298.15 K (kcal/mol): -1588.303717625
Atomization enthalpy at 298.15 K (kcal/mol): -1597.193637628
Atomization free energy at 298.15 K (kcal/mol): -1469.2721629241