Molecule SMILES: C1OC2CC1CCCO2
Rotational constants A, B, C (GHz): 2.26183, 1.98038, 1.47799
Dipole moment mu (Debye): 2.5797
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 991.5092
Zero-point vibrational energy (Hartree): 0.186769
Internal energy at 0 K (Hartree): -424.24596
Internal energy at 298.15 K (Hartree): -424.238697
Enthalpy at 298.15 K (Hartree): -424.237752
Free energy at 298.15 K (Hartree): -424.277334
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1999.3202300981
Atomization energy at 298.15 K (kcal/mol): -2013.4266324181
Atomization enthalpy at 298.15 K (kcal/mol): -2025.280904937
Atomization free energy at 298.15 K (kcal/mol): -1856.1258138431