Molecule SMILES: C1C2NCC3OC1C2O3
Rotational constants A, B, C (GHz): 2.43404, 2.33956, 1.8427
Dipole moment mu (Debye): 1.8338
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 839.944
Zero-point vibrational energy (Hartree): 0.151939
Internal energy at 0 K (Hartree): -439.070992
Internal energy at 298.15 K (Hartree): -439.064761
Enthalpy at 298.15 K (Hartree): -439.063817
Free energy at 298.15 K (Hartree): -439.101291
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1741.264683956
Atomization energy at 298.15 K (kcal/mol): -1753.352389823
Atomization enthalpy at 298.15 K (kcal/mol): -1763.428301836
Atomization free energy at 298.15 K (kcal/mol): -1617.144031265