Molecule SMILES: O=C1NCC2OCC2O1
Rotational constants A, B, C (GHz): 3.17397, 1.5514, 1.27958
Dipole moment mu (Debye): 3.5978
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 980.2158
Zero-point vibrational energy (Hartree): 0.126964
Internal energy at 0 K (Hartree): -475.047082
Internal energy at 298.15 K (Hartree): -475.039969
Enthalpy at 298.15 K (Hartree): -475.039025
Free energy at 298.15 K (Hartree): -475.079014
Heat capacity at 298.15 K (cal/mol K): 27.032
Atomization energy at 0 K (kcal/mol): -1589.927710917
Atomization energy at 298.15 K (kcal/mol): -1599.684220849
Atomization enthalpy at 298.15 K (kcal/mol): -1608.574140852
Atomization free energy at 298.15 K (kcal/mol): -1479.946718523