Molecule SMILES: CC1CCC(=O)CCO1
Rotational constants A, B, C (GHz): 2.7538, 1.24586, 0.97098
Dipole moment mu (Debye): 2.9033
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1273.1606
Zero-point vibrational energy (Hartree): 0.182751
Internal energy at 0 K (Hartree): -424.258399
Internal energy at 298.15 K (Hartree): -424.249463
Enthalpy at 298.15 K (Hartree): -424.248519
Free energy at 298.15 K (Hartree): -424.292509
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -2007.1258145491
Atomization energy at 298.15 K (kcal/mol): -2020.1823943121
Atomization enthalpy at 298.15 K (kcal/mol): -2032.03729434
Atomization free energy at 298.15 K (kcal/mol): -1865.6482629181