Molecule SMILES: N=COC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.52466, 0.81994, 0.72256
Dipole moment mu (Debye): 2.761
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1516.774
Zero-point vibrational energy (Hartree): 0.147067
Internal energy at 0 K (Hartree): -439.116298
Internal energy at 298.15 K (Hartree): -439.107527
Enthalpy at 298.15 K (Hartree): -439.106583
Free energy at 298.15 K (Hartree): -439.151259
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1769.69460671
Atomization energy at 298.15 K (kcal/mol): -1780.1884397171
Atomization enthalpy at 298.15 K (kcal/mol): -1790.26435173
Atomization free energy at 298.15 K (kcal/mol): -1648.499400977