Molecule SMILES: OCC1OC2CNC12
Rotational constants A, B, C (GHz): 4.29517, 1.55136, 1.41687
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 921.0302
Zero-point vibrational energy (Hartree): 0.143357
Internal energy at 0 K (Hartree): -400.937407
Internal energy at 298.15 K (Hartree): -400.930125
Enthalpy at 298.15 K (Hartree): -400.929181
Free energy at 298.15 K (Hartree): -400.969208
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1561.2869451391
Atomization energy at 298.15 K (kcal/mol): -1571.825958794
Atomization enthalpy at 298.15 K (kcal/mol): -1581.309502311
Atomization free energy at 298.15 K (kcal/mol): -1447.235929371