Molecule SMILES: C(COC(=O)N)C#N
Rotational constants A, B, C (GHz): 7.89066, 0.81794, 0.74817
Dipole moment mu (Debye): 5.5083
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1391.3475
Zero-point vibrational energy (Hartree): 0.106578
Internal energy at 0 K (Hartree): -415.918145
Internal energy at 298.15 K (Hartree): -415.909448
Enthalpy at 298.15 K (Hartree): -415.908504
Free energy at 298.15 K (Hartree): -415.952899
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1400.938315351
Atomization energy at 298.15 K (kcal/mol): -1407.92311803
Atomization enthalpy at 298.15 K (kcal/mol): -1415.627673532
Atomization free energy at 298.15 K (kcal/mol): -1308.488669399