Molecule SMILES: OCC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 3.95287, 1.24313, 1.1298
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1107.3165
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -439.034869
Internal energy at 298.15 K (Hartree): -439.027153
Enthalpy at 298.15 K (Hartree): -439.026208
Free energy at 298.15 K (Hartree): -439.067283
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1718.5971763491
Atomization energy at 298.15 K (kcal/mol): -1729.753031351
Atomization enthalpy at 298.15 K (kcal/mol): -1739.828315855
Atomization free energy at 298.15 K (kcal/mol): -1595.803705193