Molecule SMILES: CN=COc1conn1
Rotational constants A, B, C (GHz): 6.82727, 0.77462, 0.70412
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1522.2602
Zero-point vibrational energy (Hartree): 0.09928
Internal energy at 0 K (Hartree): -469.962023
Internal energy at 298.15 K (Hartree): -469.953836
Enthalpy at 298.15 K (Hartree): -469.952892
Free energy at 298.15 K (Hartree): -469.996231
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1376.019932961
Atomization energy at 298.15 K (kcal/mol): -1383.32476523
Atomization enthalpy at 298.15 K (kcal/mol): -1391.028693223
Atomization free energy at 298.15 K (kcal/mol): -1280.4779226571