Molecule SMILES: C1C(=O)COC(=N1)C#N
Rotational constants A, B, C (GHz): 5.06869, 1.04767, 0.88141
Dipole moment mu (Debye): 2.894
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1197.8908
Zero-point vibrational energy (Hartree): 0.088911
Internal energy at 0 K (Hartree): -452.76934
Internal energy at 298.15 K (Hartree): -452.761483
Enthalpy at 298.15 K (Hartree): -452.760539
Free energy at 298.15 K (Hartree): -452.803051
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1404.056407572
Atomization energy at 298.15 K (kcal/mol): -1410.680392576
Atomization enthalpy at 298.15 K (kcal/mol): -1417.791324564
Atomization free energy at 298.15 K (kcal/mol): -1315.1961131