Molecule SMILES: COC(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.81281, 1.52523, 1.2955
Dipole moment mu (Debye): 3.989
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1068.3726
Zero-point vibrational energy (Hartree): 0.08517
Internal energy at 0 K (Hartree): -452.73533
Internal energy at 298.15 K (Hartree): -452.725745
Enthalpy at 298.15 K (Hartree): -452.724801
Free energy at 298.15 K (Hartree): -452.770461
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1382.7148264821
Atomization energy at 298.15 K (kcal/mol): -1388.254475934
Atomization enthalpy at 298.15 K (kcal/mol): -1395.365407922
Atomization free energy at 298.15 K (kcal/mol): -1294.74559479