Molecule SMILES: CCC1OCC2(O)CC12
Rotational constants A, B, C (GHz): 3.93127, 1.05251, 0.94232
Dipole moment mu (Debye): 1.3027
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1320.5471
Zero-point vibrational energy (Hartree): 0.182181
Internal energy at 0 K (Hartree): -424.220855
Internal energy at 298.15 K (Hartree): -424.211859
Enthalpy at 298.15 K (Hartree): -424.210915
Free energy at 298.15 K (Hartree): -424.254274
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1983.566616653
Atomization energy at 298.15 K (kcal/mol): -1996.585545876
Atomization enthalpy at 298.15 K (kcal/mol): -2008.440445904
Atomization free energy at 298.15 K (kcal/mol): -1841.655456303