Molecule SMILES: O=C1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.26279, 1.63431, 1.42713
Dipole moment mu (Debye): 2.9868
Isotropic polarizability alpha (Bohr^3): 50.97
HOMO energy (Hartree): -0.3043
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 830.6433
Zero-point vibrational energy (Hartree): 0.072328
Internal energy at 0 K (Hartree): -434.568646
Internal energy at 298.15 K (Hartree): -434.562061
Enthalpy at 298.15 K (Hartree): -434.561117
Free energy at 298.15 K (Hartree): -434.600056
Heat capacity at 298.15 K (cal/mol K): 22.888
Atomization energy at 0 K (kcal/mol): -1194.2381057691
Atomization energy at 298.15 K (kcal/mol): -1199.8825492241
Atomization enthalpy at 298.15 K (kcal/mol): -1205.8081167111
Atomization free energy at 298.15 K (kcal/mol): -1119.798595626