Molecule SMILES: COCC12CCN1C2C
Rotational constants A, B, C (GHz): 3.05693, 1.04604, 0.90974
Dipole moment mu (Debye): 2.0476
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1411.0783
Zero-point vibrational energy (Hartree): 0.193273
Internal energy at 0 K (Hartree): -404.291825
Internal energy at 298.15 K (Hartree): -404.282153
Enthalpy at 298.15 K (Hartree): -404.281208
Free energy at 298.15 K (Hartree): -404.326639
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -2015.8299918881
Atomization energy at 298.15 K (kcal/mol): -2029.3132777711
Atomization enthalpy at 298.15 K (kcal/mol): -2041.760546295
Atomization free energy at 298.15 K (kcal/mol): -1868.0566424601