Molecule SMILES: C(C#N)C(CO)(CO)N
Rotational constants A, B, C (GHz): 2.62238, 1.09726, 0.94619
Dipole moment mu (Debye): 6.8398
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1285.3439
Zero-point vibrational energy (Hartree): 0.15809
Internal energy at 0 K (Hartree): -456.338439
Internal energy at 298.15 K (Hartree): -456.328066
Enthalpy at 298.15 K (Hartree): -456.327122
Free energy at 298.15 K (Hartree): -456.373893
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1760.143292221
Atomization energy at 298.15 K (kcal/mol): -1770.519781045
Atomization enthalpy at 298.15 K (kcal/mol): -1781.188689063
Atomization free energy at 298.15 K (kcal/mol): -1632.26386062