Molecule SMILES: O=C1C2CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 3.18483, 1.48702, 1.33029
Dipole moment mu (Debye): 2.9913
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 983.6411
Zero-point vibrational energy (Hartree): 0.125474
Internal energy at 0 K (Hartree): -437.841508
Internal energy at 298.15 K (Hartree): -437.834553
Enthalpy at 298.15 K (Hartree): -437.833609
Free energy at 298.15 K (Hartree): -437.872933
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1597.604028514
Atomization energy at 298.15 K (kcal/mol): -1607.4603123771
Atomization enthalpy at 298.15 K (kcal/mol): -1616.35023238
Atomization free energy at 298.15 K (kcal/mol): -1487.5609127291