Molecule SMILES: CN1CC2OC3C(O2)C13
Rotational constants A, B, C (GHz): 3.04001, 1.78101, 1.58497
Dipole moment mu (Debye): 1.3686
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 916.051
Zero-point vibrational energy (Hartree): 0.149889
Internal energy at 0 K (Hartree): -439.049084
Internal energy at 298.15 K (Hartree): -439.042141
Enthalpy at 298.15 K (Hartree): -439.041197
Free energy at 298.15 K (Hartree): -439.080576
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1727.517216784
Atomization energy at 298.15 K (kcal/mol): -1739.158136243
Atomization enthalpy at 298.15 K (kcal/mol): -1749.234048256
Atomization free energy at 298.15 K (kcal/mol): -1604.14518233