Molecule SMILES: NC1(C#N)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.19911, 1.14452, 1.10168
Dipole moment mu (Debye): 1.1305
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1068.3903
Zero-point vibrational energy (Hartree): 0.088897
Internal energy at 0 K (Hartree): -452.733858
Internal energy at 298.15 K (Hartree): -452.726186
Enthalpy at 298.15 K (Hartree): -452.725242
Free energy at 298.15 K (Hartree): -452.766104
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1381.791133234
Atomization energy at 298.15 K (kcal/mol): -1388.531207403
Atomization enthalpy at 298.15 K (kcal/mol): -1395.642139391
Atomization free energy at 298.15 K (kcal/mol): -1292.011538077