Molecule SMILES: OC12CC3(O)C4C1N4C23
Rotational constants A, B, C (GHz): 3.15202, 1.80745, 1.43844
Dipole moment mu (Debye): 3.5078
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 899.0669
Zero-point vibrational energy (Hartree): 0.124022
Internal energy at 0 K (Hartree): -437.786892
Internal energy at 298.15 K (Hartree): -437.779893
Enthalpy at 298.15 K (Hartree): -437.778949
Free energy at 298.15 K (Hartree): -437.81769
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1563.3319969701
Atomization energy at 298.15 K (kcal/mol): -1573.160670437
Atomization enthalpy at 298.15 K (kcal/mol): -1582.05059044
Atomization free energy at 298.15 K (kcal/mol): -1452.895433042