Molecule SMILES: COC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.37058, 1.38695, 1.04145
Dipole moment mu (Debye): 3.2222
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1153.1162
Zero-point vibrational energy (Hartree): 0.111796
Internal energy at 0 K (Hartree): -453.950752
Internal energy at 298.15 K (Hartree): -453.941776
Enthalpy at 298.15 K (Hartree): -453.940832
Free energy at 298.15 K (Hartree): -453.985581
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1517.5514503661
Atomization energy at 298.15 K (kcal/mol): -1525.250358287
Atomization enthalpy at 298.15 K (kcal/mol): -1533.547282285
Atomization free energy at 298.15 K (kcal/mol): -1416.0217491841