Molecule SMILES: OCC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.19285, 1.33237, 1.0422
Dipole moment mu (Debye): 2.9711
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1139.5258
Zero-point vibrational energy (Hartree): 0.14953
Internal energy at 0 K (Hartree): -439.075199
Internal energy at 298.15 K (Hartree): -439.067426
Enthalpy at 298.15 K (Hartree): -439.066482
Free energy at 298.15 K (Hartree): -439.107728
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1743.904614319
Atomization energy at 298.15 K (kcal/mol): -1755.0247013081
Atomization enthalpy at 298.15 K (kcal/mol): -1765.100613321
Atomization free energy at 298.15 K (kcal/mol): -1621.183306698