Molecule SMILES: C1C2OCC3C4C2C4N13
Rotational constants A, B, C (GHz): 2.88372, 2.21694, 2.04983
Dipole moment mu (Debye): 1.0407
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 795.7987
Zero-point vibrational energy (Hartree): 0.152505
Internal energy at 0 K (Hartree): -401.905982
Internal energy at 298.15 K (Hartree): -401.900355
Enthalpy at 298.15 K (Hartree): -401.899411
Free energy at 298.15 K (Hartree): -401.935551
Heat capacity at 298.15 K (cal/mol K): 25.042
Atomization energy at 0 K (kcal/mol): -1774.3952766291
Atomization energy at 298.15 K (kcal/mol): -1786.862625441
Atomization enthalpy at 298.15 K (kcal/mol): -1796.938537454
Atomization free energy at 298.15 K (kcal/mol): -1650.07256604