Molecule SMILES: O=C1NCC23CCC12O3
Rotational constants A, B, C (GHz): 2.91122, 1.77622, 1.37283
Dipole moment mu (Debye): 4.1068
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 943.9681
Zero-point vibrational energy (Hartree): 0.12591
Internal energy at 0 K (Hartree): -437.870557
Internal energy at 298.15 K (Hartree): -437.863508
Enthalpy at 298.15 K (Hartree): -437.862563
Free energy at 298.15 K (Hartree): -437.901843
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1615.8325374551
Atomization energy at 298.15 K (kcal/mol): -1625.629835472
Atomization enthalpy at 298.15 K (kcal/mol): -1634.519127966
Atomization free energy at 298.15 K (kcal/mol): -1505.702197919