Molecule SMILES: O=CCC1COCCO1
Rotational constants A, B, C (GHz): 4.18007, 0.87603, 0.76429
Dipole moment mu (Debye): 2.8355
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1458.7112
Zero-point vibrational energy (Hartree): 0.159049
Internal energy at 0 K (Hartree): -460.166227
Internal energy at 298.15 K (Hartree): -460.157565
Enthalpy at 298.15 K (Hartree): -460.156621
Free energy at 298.15 K (Hartree): -460.200543
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1812.9538221521
Atomization energy at 298.15 K (kcal/mol): -1824.404606384
Atomization enthalpy at 298.15 K (kcal/mol): -1835.073514402
Atomization free energy at 298.15 K (kcal/mol): -1684.720475475