Molecule SMILES: C1C2C3C4COCC13N24
Rotational constants A, B, C (GHz): 3.49159, 1.90843, 1.49024
Dipole moment mu (Debye): 2.3634
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 896.8391
Zero-point vibrational energy (Hartree): 0.150136
Internal energy at 0 K (Hartree): -401.845163
Internal energy at 298.15 K (Hartree): -401.838738
Enthalpy at 298.15 K (Hartree): -401.837794
Free energy at 298.15 K (Hartree): -401.875774
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1736.2308067581
Atomization energy at 298.15 K (kcal/mol): -1748.197403388
Atomization enthalpy at 298.15 K (kcal/mol): -1758.273315401
Atomization free energy at 298.15 K (kcal/mol): -1612.561960547