Molecule SMILES: CC12CN1CCC2O
Rotational constants A, B, C (GHz): 2.52371, 2.47297, 1.60566
Dipole moment mu (Debye): 2.0679
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 876.5432
Zero-point vibrational energy (Hartree): 0.166279
Internal energy at 0 K (Hartree): -365.047592
Internal energy at 298.15 K (Hartree): -365.039776
Enthalpy at 298.15 K (Hartree): -365.038832
Free energy at 298.15 K (Hartree): -365.079188
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1766.762257153
Atomization energy at 298.15 K (kcal/mol): -1778.7439139991
Atomization enthalpy at 298.15 K (kcal/mol): -1789.413449526
Atomization free energy at 298.15 K (kcal/mol): -1639.46766394