Molecule SMILES: CC12OC3C4CN(C14)C23
Rotational constants A, B, C (GHz): 3.52057, 1.87486, 1.59379
Dipole moment mu (Debye): 0.703
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 886.7344
Zero-point vibrational energy (Hartree): 0.149807
Internal energy at 0 K (Hartree): -401.876449
Internal energy at 298.15 K (Hartree): -401.870059
Enthalpy at 298.15 K (Hartree): -401.869115
Free energy at 298.15 K (Hartree): -401.906806
Heat capacity at 298.15 K (cal/mol K): 27.029
Atomization energy at 0 K (kcal/mol): -1755.863053332
Atomization energy at 298.15 K (kcal/mol): -1767.8516127771
Atomization enthalpy at 298.15 K (kcal/mol): -1777.92752479
Atomization free energy at 298.15 K (kcal/mol): -1632.0348198351