Molecule SMILES: C(COC(=O)CN)C#N
Rotational constants A, B, C (GHz): 7.3314, 0.56667, 0.53265
Dipole moment mu (Debye): 3.0891
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1962.3666
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -455.184764
Internal energy at 298.15 K (Hartree): -455.174515
Enthalpy at 298.15 K (Hartree): -455.173571
Free energy at 298.15 K (Hartree): -455.222345
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1664.05346656
Atomization energy at 298.15 K (kcal/mol): -1672.730661012
Atomization enthalpy at 298.15 K (kcal/mol): -1682.21357702
Atomization free energy at 298.15 K (kcal/mol): -1550.879708374