Molecule SMILES: CC1OCCC2CC1O2
Rotational constants A, B, C (GHz): 2.52975, 1.72643, 1.29508
Dipole moment mu (Debye): 2.2126
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1064.262
Zero-point vibrational energy (Hartree): 0.184467
Internal energy at 0 K (Hartree): -424.216453
Internal energy at 298.15 K (Hartree): -424.20863
Enthalpy at 298.15 K (Hartree): -424.207685
Free energy at 298.15 K (Hartree): -424.248358
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1980.8043220351
Atomization energy at 298.15 K (kcal/mol): -1994.5593193151
Atomization enthalpy at 298.15 K (kcal/mol): -2006.413591834
Atomization free energy at 298.15 K (kcal/mol): -1837.943113059