Molecule SMILES: O=C1OC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.50766, 1.7505, 1.5207
Dipole moment mu (Debye): 3.2157
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 859.4169
Zero-point vibrational energy (Hartree): 0.100657
Internal energy at 0 K (Hartree): -436.521648
Internal energy at 298.15 K (Hartree): -436.515327
Enthalpy at 298.15 K (Hartree): -436.514383
Free energy at 298.15 K (Hartree): -436.552192
Heat capacity at 298.15 K (cal/mol K): 25.335
Atomization energy at 0 K (kcal/mol): -1397.2316196881
Atomization energy at 298.15 K (kcal/mol): -1405.708638769
Atomization enthalpy at 298.15 K (kcal/mol): -1413.412566762
Atomization free energy at 298.15 K (kcal/mol): -1300.006630246