Molecule SMILES: O=C1NCC2OC12
Rotational constants A, B, C (GHz): 5.06186, 2.96878, 2.11094
Dipole moment mu (Debye): 4.0786
Isotropic polarizability alpha (Bohr^3): 49.96
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 592.5765
Zero-point vibrational energy (Hartree): 0.091935
Internal energy at 0 K (Hartree): -360.527434
Internal energy at 298.15 K (Hartree): -360.521917
Enthalpy at 298.15 K (Hartree): -360.520973
Free energy at 298.15 K (Hartree): -360.556704
Heat capacity at 298.15 K (cal/mol K): 20.606
Atomization energy at 0 K (kcal/mol): -1208.558488658
Atomization energy at 298.15 K (kcal/mol): -1215.761664469
Atomization enthalpy at 298.15 K (kcal/mol): -1222.28085547
Atomization free energy at 298.15 K (kcal/mol): -1128.78828956