Molecule SMILES: COC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.45756, 1.28995, 1.05126
Dipole moment mu (Debye): 2.3885
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1114.6738
Zero-point vibrational energy (Hartree): 0.153152
Internal energy at 0 K (Hartree): -384.966067
Internal energy at 298.15 K (Hartree): -384.957929
Enthalpy at 298.15 K (Hartree): -384.956984
Free energy at 298.15 K (Hartree): -384.99908
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1727.8755244231
Atomization energy at 298.15 K (kcal/mol): -1738.766570627
Atomization enthalpy at 298.15 K (kcal/mol): -1748.84248264
Atomization free energy at 298.15 K (kcal/mol): -1608.207675596