Molecule SMILES: O=C1NCC2OCC1O2
Rotational constants A, B, C (GHz): 2.79595, 1.83294, 1.45366
Dipole moment mu (Debye): 2.5951
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 910.5895
Zero-point vibrational energy (Hartree): 0.127685
Internal energy at 0 K (Hartree): -475.061126
Internal energy at 298.15 K (Hartree): -475.05426
Enthalpy at 298.15 K (Hartree): -475.053316
Free energy at 298.15 K (Hartree): -475.09255
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1598.7404473131
Atomization energy at 298.15 K (kcal/mol): -1608.651951968
Atomization enthalpy at 298.15 K (kcal/mol): -1617.541871971
Atomization free energy at 298.15 K (kcal/mol): -1488.440680347