Molecule SMILES: OC1C2C3CN4C(C23)C14
Rotational constants A, B, C (GHz): 2.73256, 1.97281, 1.8068
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 859.1355
Zero-point vibrational energy (Hartree): 0.151291
Internal energy at 0 K (Hartree): -401.925639
Internal energy at 298.15 K (Hartree): -401.919116
Enthalpy at 298.15 K (Hartree): -401.918172
Free energy at 298.15 K (Hartree): -401.956237
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1786.730221042
Atomization energy at 298.15 K (kcal/mol): -1798.63532179
Atomization enthalpy at 298.15 K (kcal/mol): -1808.711233803
Atomization free energy at 298.15 K (kcal/mol): -1663.0532172141