Molecule SMILES: C1OC2C3C4C(O1)C2N34
Rotational constants A, B, C (GHz): 3.27048, 2.10479, 1.71092
Dipole moment mu (Debye): 0.9681
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 805.5786
Zero-point vibrational energy (Hartree): 0.128372
Internal energy at 0 K (Hartree): -437.822142
Internal energy at 298.15 K (Hartree): -437.816489
Enthalpy at 298.15 K (Hartree): -437.815545
Free energy at 298.15 K (Hartree): -437.851908
Heat capacity at 298.15 K (cal/mol K): 24.001
Atomization energy at 0 K (kcal/mol): -1585.4516892201
Atomization energy at 298.15 K (kcal/mol): -1596.124989801
Atomization enthalpy at 298.15 K (kcal/mol): -1605.014909804
Atomization free energy at 298.15 K (kcal/mol): -1474.3675360041