Molecule SMILES: O=C1NCC11C2COC12
Rotational constants A, B, C (GHz): 3.12458, 1.54886, 1.2233
Dipole moment mu (Debye): 4.5935
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1009.887
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -437.846731
Internal energy at 298.15 K (Hartree): -437.839161
Enthalpy at 298.15 K (Hartree): -437.838217
Free energy at 298.15 K (Hartree): -437.87904
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1600.881508021
Atomization energy at 298.15 K (kcal/mol): -1610.351873849
Atomization enthalpy at 298.15 K (kcal/mol): -1619.241793852
Atomization free energy at 298.15 K (kcal/mol): -1491.393110192