Molecule SMILES: OCC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.5795, 1.33837, 0.97524
Dipole moment mu (Debye): 2.2955
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1204.0422
Zero-point vibrational energy (Hartree): 0.146887
Internal energy at 0 K (Hartree): -439.054499
Internal energy at 298.15 K (Hartree): -439.045884
Enthalpy at 298.15 K (Hartree): -439.04494
Free energy at 298.15 K (Hartree): -439.088119
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1730.9151780191
Atomization energy at 298.15 K (kcal/mol): -1741.50690243
Atomization enthalpy at 298.15 K (kcal/mol): -1751.582814443
Atomization free energy at 298.15 K (kcal/mol): -1608.878482717