Molecule SMILES: CC12COC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.62747, 2.32055, 1.59302
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 877.0892
Zero-point vibrational energy (Hartree): 0.149913
Internal energy at 0 K (Hartree): -401.893328
Internal energy at 298.15 K (Hartree): -401.886715
Enthalpy at 298.15 K (Hartree): -401.88577
Free energy at 298.15 K (Hartree): -401.9239
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1766.4547777431
Atomization energy at 298.15 K (kcal/mol): -1778.303402681
Atomization enthalpy at 298.15 K (kcal/mol): -1788.378687185
Atomization free energy at 298.15 K (kcal/mol): -1642.761458681