Molecule SMILES: O=C1NCC2COC1O2
Rotational constants A, B, C (GHz): 2.73269, 1.87191, 1.46795
Dipole moment mu (Debye): 4.7518
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 908.2868
Zero-point vibrational energy (Hartree): 0.127763
Internal energy at 0 K (Hartree): -475.057036
Internal energy at 298.15 K (Hartree): -475.050197
Enthalpy at 298.15 K (Hartree): -475.049252
Free energy at 298.15 K (Hartree): -475.088378
Heat capacity at 298.15 K (cal/mol K): 26.558
Atomization energy at 0 K (kcal/mol): -1596.173935503
Atomization energy at 298.15 K (kcal/mol): -1606.102382901
Atomization enthalpy at 298.15 K (kcal/mol): -1614.991675395
Atomization free energy at 298.15 K (kcal/mol): -1485.822712799