Molecule SMILES: O=C1CC23NCC2OC13
Rotational constants A, B, C (GHz): 3.83367, 1.45855, 1.20268
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1003.5055
Zero-point vibrational energy (Hartree): 0.124583
Internal energy at 0 K (Hartree): -437.823763
Internal energy at 298.15 K (Hartree): -437.8167
Enthalpy at 298.15 K (Hartree): -437.815756
Free energy at 298.15 K (Hartree): -437.855317
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1586.468881309
Atomization energy at 298.15 K (kcal/mol): -1596.2573942001
Atomization enthalpy at 298.15 K (kcal/mol): -1605.147314203
Atomization free energy at 298.15 K (kcal/mol): -1476.5067141851