Molecule SMILES: C(C#N)OC=O
Rotational constants A, B, C (GHz): 11.5039, 1.86186, 1.69559
Dipole moment mu (Debye): 3.8224
Isotropic polarizability alpha (Bohr^3): 41.37
HOMO energy (Hartree): -0.3057
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 649.8622
Zero-point vibrational energy (Hartree): 0.060309
Internal energy at 0 K (Hartree): -321.247305
Internal energy at 298.15 K (Hartree): -321.241236
Enthalpy at 298.15 K (Hartree): -321.240291
Free energy at 298.15 K (Hartree): -321.277891
Heat capacity at 298.15 K (cal/mol K): 19.01
Atomization energy at 0 K (kcal/mol): -936.965690859
Atomization energy at 298.15 K (kcal/mol): -941.156195961
Atomization enthalpy at 298.15 K (kcal/mol): -945.896398947
Atomization free energy at 298.15 K (kcal/mol): -880.519373782