Molecule SMILES: C(C#N)OCC(=O)N
Rotational constants A, B, C (GHz): 7.02081, 0.83696, 0.76698
Dipole moment mu (Debye): 7.2456
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1377.457
Zero-point vibrational energy (Hartree): 0.105215
Internal energy at 0 K (Hartree): -415.877507
Internal energy at 298.15 K (Hartree): -415.868543
Enthalpy at 298.15 K (Hartree): -415.867599
Free energy at 298.15 K (Hartree): -415.91295
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1375.437604609
Atomization energy at 298.15 K (kcal/mol): -1382.254862385
Atomization enthalpy at 298.15 K (kcal/mol): -1389.959417887
Atomization free energy at 298.15 K (kcal/mol): -1283.420312358