Molecule SMILES: O=COC1=NCC2OC12
Rotational constants A, B, C (GHz): 4.97349, 1.00139, 0.87735
Dipole moment mu (Debye): 4.0154
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1241.5132
Zero-point vibrational energy (Hartree): 0.100583
Internal energy at 0 K (Hartree): -473.82635
Internal energy at 298.15 K (Hartree): -473.818858
Enthalpy at 298.15 K (Hartree): -473.817913
Free energy at 298.15 K (Hartree): -473.859477
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1451.759014243
Atomization energy at 298.15 K (kcal/mol): -1459.500592776
Atomization enthalpy at 298.15 K (kcal/mol): -1467.20389326
Atomization free energy at 298.15 K (kcal/mol): -1355.898856876