Molecule SMILES: OCC12CCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.59408, 1.55626, 1.32257
Dipole moment mu (Debye): 3.185
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1031.2437
Zero-point vibrational energy (Hartree): 0.149026
Internal energy at 0 K (Hartree): -439.066499
Internal energy at 298.15 K (Hartree): -439.058535
Enthalpy at 298.15 K (Hartree): -439.057591
Free energy at 298.15 K (Hartree): -439.09906
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1738.4452860191
Atomization energy at 298.15 K (kcal/mol): -1749.445518789
Atomization enthalpy at 298.15 K (kcal/mol): -1759.521430802
Atomization free energy at 298.15 K (kcal/mol): -1615.7440586861