Molecule SMILES: NC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.95465, 1.80699, 1.70263
Dipole moment mu (Debye): 3.869
Isotropic polarizability alpha (Bohr^3): 55.05
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 812.7986
Zero-point vibrational energy (Hartree): 0.08393
Internal energy at 0 K (Hartree): -414.6742
Internal energy at 298.15 K (Hartree): -414.666794
Enthalpy at 298.15 K (Hartree): -414.66585
Free energy at 298.15 K (Hartree): -414.706065
Heat capacity at 298.15 K (cal/mol K): 25.941
Atomization energy at 0 K (kcal/mol): -1248.20325226
Atomization energy at 298.15 K (kcal/mol): -1254.22106357
Atomization enthalpy at 298.15 K (kcal/mol): -1260.739627062
Atomization free energy at 298.15 K (kcal/mol): -1167.311694579