Molecule SMILES: CN=COC
Rotational constants A, B, C (GHz): 27.37372, 2.3551, 2.22921
Dipole moment mu (Debye): 2.9091
Isotropic polarizability alpha (Bohr^3): 46.78
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 567.546
Zero-point vibrational energy (Hartree): 0.10111
Internal energy at 0 K (Hartree): -248.395289
Internal energy at 298.15 K (Hartree): -248.388824
Enthalpy at 298.15 K (Hartree): -248.38788
Free energy at 298.15 K (Hartree): -248.425185
Heat capacity at 298.15 K (cal/mol K): 20.343
Atomization energy at 0 K (kcal/mol): -1069.665646598
Atomization energy at 298.15 K (kcal/mol): -1076.273316368
Atomization enthalpy at 298.15 K (kcal/mol): -1082.793762387
Atomization free energy at 298.15 K (kcal/mol): -995.427566844