Molecule SMILES: C1C2C3C4COC2C4N13
Rotational constants A, B, C (GHz): 3.66478, 1.94527, 1.69226
Dipole moment mu (Debye): 0.6735
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 842.1242
Zero-point vibrational energy (Hartree): 0.15237
Internal energy at 0 K (Hartree): -401.897255
Internal energy at 298.15 K (Hartree): -401.891575
Enthalpy at 298.15 K (Hartree): -401.890631
Free energy at 298.15 K (Hartree): -401.927016
Heat capacity at 298.15 K (cal/mol K): 24.748
Atomization energy at 0 K (kcal/mol): -1768.919005586
Atomization energy at 298.15 K (kcal/mol): -1781.3530964211
Atomization enthalpy at 298.15 K (kcal/mol): -1791.429008434
Atomization free energy at 298.15 K (kcal/mol): -1644.716776725