Molecule SMILES: O=C1NC2CC11OCC21
Rotational constants A, B, C (GHz): 2.47368, 2.207, 1.58152
Dipole moment mu (Debye): 4.6326
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 868.315
Zero-point vibrational energy (Hartree): 0.125712
Internal energy at 0 K (Hartree): -437.786936
Internal energy at 298.15 K (Hartree): -437.780361
Enthalpy at 298.15 K (Hartree): -437.779417
Free energy at 298.15 K (Hartree): -437.817527
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1563.3596073661
Atomization energy at 298.15 K (kcal/mol): -1573.4543446491
Atomization enthalpy at 298.15 K (kcal/mol): -1582.344264652
Atomization free energy at 298.15 K (kcal/mol): -1452.793149075