Molecule SMILES: O=C1OC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.06076, 1.53389, 1.1996
Dipole moment mu (Debye): 5.2225
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1022.2791
Zero-point vibrational energy (Hartree): 0.125245
Internal energy at 0 K (Hartree): -437.861384
Internal energy at 298.15 K (Hartree): -437.854239
Enthalpy at 298.15 K (Hartree): -437.853295
Free energy at 298.15 K (Hartree): -437.893266
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1610.0763973981
Atomization energy at 298.15 K (kcal/mol): -1619.813454551
Atomization enthalpy at 298.15 K (kcal/mol): -1628.703374554
Atomization free energy at 298.15 K (kcal/mol): -1500.320053226