Molecule SMILES: O=C1NC2CCOC2O1
Rotational constants A, B, C (GHz): 3.4661, 1.46689, 1.24978
Dipole moment mu (Debye): 5.4047
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 997.1272
Zero-point vibrational energy (Hartree): 0.127453
Internal energy at 0 K (Hartree): -475.089504
Internal energy at 298.15 K (Hartree): -475.082427
Enthalpy at 298.15 K (Hartree): -475.081483
Free energy at 298.15 K (Hartree): -475.121645
Heat capacity at 298.15 K (cal/mol K): 26.81
Atomization energy at 0 K (kcal/mol): -1616.547897715
Atomization energy at 298.15 K (kcal/mol): -1626.3269979711
Atomization enthalpy at 298.15 K (kcal/mol): -1635.216917974
Atomization free energy at 298.15 K (kcal/mol): -1506.698054702