Molecule SMILES: COC(C#N)C(=N)OC
Rotational constants A, B, C (GHz): 2.53309, 1.15906, 0.84169
Dipole moment mu (Debye): 5.4161
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1363.6629
Zero-point vibrational energy (Hartree): 0.133446
Internal energy at 0 K (Hartree): -455.132763
Internal energy at 298.15 K (Hartree): -455.122667
Enthalpy at 298.15 K (Hartree): -455.121723
Free energy at 298.15 K (Hartree): -455.168892
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1631.4223710511
Atomization energy at 298.15 K (kcal/mol): -1640.19557438
Atomization enthalpy at 298.15 K (kcal/mol): -1649.678490388
Atomization free energy at 298.15 K (kcal/mol): -1517.3374697971