Molecule SMILES: OCC12CCN1CC2=O
Rotational constants A, B, C (GHz): 2.33734, 1.68471, 1.22211
Dipole moment mu (Debye): 2.4135
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1058.8961
Zero-point vibrational energy (Hartree): 0.147201
Internal energy at 0 K (Hartree): -439.049685
Internal energy at 298.15 K (Hartree): -439.041298
Enthalpy at 298.15 K (Hartree): -439.040353
Free energy at 298.15 K (Hartree): -439.083017
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1727.8943496931
Atomization energy at 298.15 K (kcal/mol): -1738.629146156
Atomization enthalpy at 298.15 K (kcal/mol): -1748.70443066
Atomization free energy at 298.15 K (kcal/mol): -1605.676931799