Molecule SMILES: C1OC23C4C5C4N(C12)C35
Rotational constants A, B, C (GHz): 4.09837, 1.90669, 1.69097
Dipole moment mu (Debye): 0.8294
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 812.7521
Zero-point vibrational energy (Hartree): 0.125943
Internal energy at 0 K (Hartree): -400.582031
Internal energy at 298.15 K (Hartree): -400.576384
Enthalpy at 298.15 K (Hartree): -400.57544
Free energy at 298.15 K (Hartree): -400.611623
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1571.455728484
Atomization energy at 298.15 K (kcal/mol): -1582.1334216281
Atomization enthalpy at 298.15 K (kcal/mol): -1591.023341631
Atomization free energy at 298.15 K (kcal/mol): -1460.5184123741