Molecule SMILES: CC1CC2OC1OC2C
Rotational constants A, B, C (GHz): 3.03159, 1.4444, 1.32963
Dipole moment mu (Debye): 1.544
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1087.4654
Zero-point vibrational energy (Hartree): 0.184193
Internal energy at 0 K (Hartree): -424.250058
Internal energy at 298.15 K (Hartree): -424.241972
Enthalpy at 298.15 K (Hartree): -424.241028
Free energy at 298.15 K (Hartree): -424.282371
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -2001.8917619801
Atomization energy at 298.15 K (kcal/mol): -2015.481724393
Atomization enthalpy at 298.15 K (kcal/mol): -2027.336624421
Atomization free energy at 298.15 K (kcal/mol): -1859.286576676