Molecule SMILES: COCC1C2CN1C2
Rotational constants A, B, C (GHz): 6.13692, 1.09029, 1.0645
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1182.4658
Zero-point vibrational energy (Hartree): 0.166155
Internal energy at 0 K (Hartree): -364.960187
Internal energy at 298.15 K (Hartree): -364.952399
Enthalpy at 298.15 K (Hartree): -364.951455
Free energy at 298.15 K (Hartree): -364.993155
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1711.9148330081
Atomization energy at 298.15 K (kcal/mol): -1723.914060106
Atomization enthalpy at 298.15 K (kcal/mol): -1734.583595633
Atomization free energy at 298.15 K (kcal/mol): -1585.481182143