Molecule SMILES: CN(C)C(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.25396, 1.36701, 0.97784
Dipole moment mu (Debye): 5.0862
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1223.1887
Zero-point vibrational energy (Hartree): 0.134172
Internal energy at 0 K (Hartree): -455.175934
Internal energy at 298.15 K (Hartree): -455.165934
Enthalpy at 298.15 K (Hartree): -455.16499
Free energy at 298.15 K (Hartree): -455.211455
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1658.51256209
Atomization energy at 298.15 K (kcal/mol): -1667.346006283
Atomization enthalpy at 298.15 K (kcal/mol): -1676.828922291
Atomization free energy at 298.15 K (kcal/mol): -1544.046135364