Molecule SMILES: C1C2OC3CN1C2CO3
Rotational constants A, B, C (GHz): 2.86316, 2.00964, 1.9136
Dipole moment mu (Debye): 1.2384
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 833.8707
Zero-point vibrational energy (Hartree): 0.152062
Internal energy at 0 K (Hartree): -439.053885
Internal energy at 298.15 K (Hartree): -439.047829
Enthalpy at 298.15 K (Hartree): -439.046885
Free energy at 298.15 K (Hartree): -439.083959
Heat capacity at 298.15 K (cal/mol K): 25.868
Atomization energy at 0 K (kcal/mol): -1730.529887493
Atomization energy at 298.15 K (kcal/mol): -1742.727407435
Atomization enthalpy at 298.15 K (kcal/mol): -1752.803319448
Atomization free energy at 298.15 K (kcal/mol): -1606.268045277