Molecule SMILES: C1C2OC3OC2C2C3N12
Rotational constants A, B, C (GHz): 2.96023, 2.41365, 2.0565
Dipole moment mu (Debye): 1.1258
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 748.076
Zero-point vibrational energy (Hartree): 0.129021
Internal energy at 0 K (Hartree): -437.856509
Internal energy at 298.15 K (Hartree): -437.851355
Enthalpy at 298.15 K (Hartree): -437.850411
Free energy at 298.15 K (Hartree): -437.885763
Heat capacity at 298.15 K (cal/mol K): 22.936
Atomization energy at 0 K (kcal/mol): -1607.0172910231
Atomization energy at 298.15 K (kcal/mol): -1618.003718595
Atomization enthalpy at 298.15 K (kcal/mol): -1626.893638598
Atomization free energy at 298.15 K (kcal/mol): -1495.611853199