Molecule SMILES: COC1C2CN=COC12
Rotational constants A, B, C (GHz): 2.65998, 1.48516, 1.3751
Dipole moment mu (Debye): 2.7994
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1039.7077
Zero-point vibrational energy (Hartree): 0.148607
Internal energy at 0 K (Hartree): -439.057642
Internal energy at 298.15 K (Hartree): -439.049538
Enthalpy at 298.15 K (Hartree): -439.048594
Free energy at 298.15 K (Hartree): -439.090676
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1732.887438806
Atomization energy at 298.15 K (kcal/mol): -1743.7998203161
Atomization enthalpy at 298.15 K (kcal/mol): -1753.875732329
Atomization free energy at 298.15 K (kcal/mol): -1610.48302323