Molecule SMILES: CC1=NCC2OCC2O1
Rotational constants A, B, C (GHz): 3.028, 1.52497, 1.2188
Dipole moment mu (Debye): 2.2214
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1060.9804
Zero-point vibrational energy (Hartree): 0.148559
Internal energy at 0 K (Hartree): -439.084826
Internal energy at 298.15 K (Hartree): -439.076861
Enthalpy at 298.15 K (Hartree): -439.075917
Free energy at 298.15 K (Hartree): -439.117938
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1749.9456434621
Atomization energy at 298.15 K (kcal/mol): -1760.945248723
Atomization enthalpy at 298.15 K (kcal/mol): -1771.021160736
Atomization free energy at 298.15 K (kcal/mol): -1627.590173588