Molecule SMILES: O=C1CCCC1C1CO1
Rotational constants A, B, C (GHz): 2.95334, 1.23618, 0.92108
Dipole moment mu (Debye): 2.1301
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1264.2461
Zero-point vibrational energy (Hartree): 0.159357
Internal energy at 0 K (Hartree): -423.037956
Internal energy at 298.15 K (Hartree): -423.02957
Enthalpy at 298.15 K (Hartree): -423.028626
Free energy at 298.15 K (Hartree): -423.071961
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1869.1384679761
Atomization energy at 298.15 K (kcal/mol): -1880.7630722011
Atomization enthalpy at 298.15 K (kcal/mol): -1891.431980219
Atomization free energy at 298.15 K (kcal/mol): -1740.9659896721