Molecule SMILES: OC12C3C4C5C4N(C13)C25
Rotational constants A, B, C (GHz): 3.7302, 1.8285, 1.81782
Dipole moment mu (Debye): 0.2784
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 811.4248
Zero-point vibrational energy (Hartree): 0.126624
Internal energy at 0 K (Hartree): -400.661877
Internal energy at 298.15 K (Hartree): -400.656095
Enthalpy at 298.15 K (Hartree): -400.655151
Free energy at 298.15 K (Hartree): -400.691595
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1621.5598120981
Atomization energy at 298.15 K (kcal/mol): -1632.1527915271
Atomization enthalpy at 298.15 K (kcal/mol): -1641.04271153
Atomization free energy at 298.15 K (kcal/mol): -1510.7015621221