Molecule SMILES: OC12CC3N4C1C4C23O
Rotational constants A, B, C (GHz): 2.418, 2.10785, 1.81447
Dipole moment mu (Debye): 2.4433
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 841.8927
Zero-point vibrational energy (Hartree): 0.123964
Internal energy at 0 K (Hartree): -437.786929
Internal energy at 298.15 K (Hartree): -437.779703
Enthalpy at 298.15 K (Hartree): -437.778758
Free energy at 298.15 K (Hartree): -437.81816
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1563.355214803
Atomization energy at 298.15 K (kcal/mol): -1573.0414437271
Atomization enthalpy at 298.15 K (kcal/mol): -1581.930736221
Atomization free energy at 298.15 K (kcal/mol): -1453.190362272