Molecule SMILES: NC(=O)C1OC1CC#N
Rotational constants A, B, C (GHz): 3.6951, 0.8958, 0.86047
Dipole moment mu (Debye): 2.0824
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1332.6944
Zero-point vibrational energy (Hartree): 0.11192
Internal energy at 0 K (Hartree): -453.968888
Internal energy at 298.15 K (Hartree): -453.960114
Enthalpy at 298.15 K (Hartree): -453.95917
Free energy at 298.15 K (Hartree): -454.00335
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1528.93195359
Atomization energy at 298.15 K (kcal/mol): -1536.757618329
Atomization enthalpy at 298.15 K (kcal/mol): -1545.054542327
Atomization free energy at 298.15 K (kcal/mol): -1427.171956605