Molecule SMILES: C1N2C3C4COC13C24
Rotational constants A, B, C (GHz): 4.66787, 2.59462, 2.1146
Dipole moment mu (Debye): 0.9899
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 664.35
Zero-point vibrational energy (Hartree): 0.120822
Internal energy at 0 K (Hartree): -362.528393
Internal energy at 298.15 K (Hartree): -362.523164
Enthalpy at 298.15 K (Hartree): -362.52222
Free energy at 298.15 K (Hartree): -362.55734
Heat capacity at 298.15 K (cal/mol K): 22.177
Atomization energy at 0 K (kcal/mol): -1441.64545169
Atomization energy at 298.15 K (kcal/mol): -1451.6962633431
Atomization enthalpy at 298.15 K (kcal/mol): -1459.99381485
Atomization free energy at 298.15 K (kcal/mol): -1339.43051068