Molecule SMILES: COC1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.56226, 1.37734, 1.02493
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1199.8259
Zero-point vibrational energy (Hartree): 0.158342
Internal energy at 0 K (Hartree): -460.176298
Internal energy at 298.15 K (Hartree): -460.167214
Enthalpy at 298.15 K (Hartree): -460.166269
Free energy at 298.15 K (Hartree): -460.21054
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1819.2734652911
Atomization energy at 298.15 K (kcal/mol): -1830.459440725
Atomization enthalpy at 298.15 K (kcal/mol): -1841.127721234
Atomization free energy at 298.15 K (kcal/mol): -1690.993682948