Molecule SMILES: O=C1CC2CCC1OC2
Rotational constants A, B, C (GHz): 2.47496, 1.6714, 1.63899
Dipole moment mu (Debye): 3.3582
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 959.5499
Zero-point vibrational energy (Hartree): 0.162178
Internal energy at 0 K (Hartree): -423.062947
Internal energy at 298.15 K (Hartree): -423.055639
Enthalpy at 298.15 K (Hartree): -423.054694
Free energy at 298.15 K (Hartree): -423.094815
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1884.8205453951
Atomization energy at 298.15 K (kcal/mol): -1897.1216043221
Atomization enthalpy at 298.15 K (kcal/mol): -1907.789884831
Atomization free energy at 298.15 K (kcal/mol): -1755.307080358