Molecule SMILES: O=C1COC(CN1)C#N
Rotational constants A, B, C (GHz): 4.80334, 1.02482, 0.87054
Dipole moment mu (Debye): 2.2158
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1233.7399
Zero-point vibrational energy (Hartree): 0.114028
Internal energy at 0 K (Hartree): -453.981105
Internal energy at 298.15 K (Hartree): -453.973176
Enthalpy at 298.15 K (Hartree): -453.972232
Free energy at 298.15 K (Hartree): -454.01398
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1536.5982310431
Atomization energy at 298.15 K (kcal/mol): -1544.9541408871
Atomization enthalpy at 298.15 K (kcal/mol): -1553.2510648851
Atomization free energy at 298.15 K (kcal/mol): -1433.842377275