Molecule SMILES: C1C2OC3CN1CC2O3
Rotational constants A, B, C (GHz): 2.61785, 2.21978, 2.11652
Dipole moment mu (Debye): 1.0774
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 800.5903
Zero-point vibrational energy (Hartree): 0.153372
Internal energy at 0 K (Hartree): -439.087365
Internal energy at 298.15 K (Hartree): -439.081789
Enthalpy at 298.15 K (Hartree): -439.080845
Free energy at 298.15 K (Hartree): -439.116946
Heat capacity at 298.15 K (cal/mol K): 24.817
Atomization energy at 0 K (kcal/mol): -1751.538888813
Atomization energy at 298.15 K (kcal/mol): -1764.0376130751
Atomization enthalpy at 298.15 K (kcal/mol): -1774.113525088
Atomization free energy at 298.15 K (kcal/mol): -1626.9676846601