Molecule SMILES: CC1OC(=N)C2CC1O2
Rotational constants A, B, C (GHz): 2.47059, 1.8599, 1.33521
Dipole moment mu (Debye): 3.3909
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1000.0364
Zero-point vibrational energy (Hartree): 0.14923
Internal energy at 0 K (Hartree): -439.083674
Internal energy at 298.15 K (Hartree): -439.076167
Enthalpy at 298.15 K (Hartree): -439.075223
Free energy at 298.15 K (Hartree): -439.115538
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1749.222753094
Atomization energy at 298.15 K (kcal/mol): -1760.5097574771
Atomization enthalpy at 298.15 K (kcal/mol): -1770.58566949
Atomization free energy at 298.15 K (kcal/mol): -1626.0841519881