Molecule SMILES: O=C1OC(C#N)C11CO1
Rotational constants A, B, C (GHz): 2.53337, 1.53214, 1.09476
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1035.0006
Zero-point vibrational energy (Hartree): 0.076465
Internal energy at 0 K (Hartree): -472.61568
Internal energy at 298.15 K (Hartree): -472.608202
Enthalpy at 298.15 K (Hartree): -472.607258
Free energy at 298.15 K (Hartree): -472.648193
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1319.904313127
Atomization energy at 298.15 K (kcal/mol): -1325.877571298
Atomization enthalpy at 298.15 K (kcal/mol): -1332.395507281
Atomization free energy at 298.15 K (kcal/mol): -1237.0298270061