Molecule SMILES: CC1(O)C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.06177, 1.72884, 1.4853
Dipole moment mu (Debye): 2.6808
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1019.5449
Zero-point vibrational energy (Hartree): 0.157833
Internal energy at 0 K (Hartree): -460.111511
Internal energy at 298.15 K (Hartree): -460.102713
Enthalpy at 298.15 K (Hartree): -460.101769
Free energy at 298.15 K (Hartree): -460.144069
Heat capacity at 298.15 K (cal/mol K): 35.108
Atomization energy at 0 K (kcal/mol): -1778.6190397081
Atomization energy at 298.15 K (kcal/mol): -1789.984482716
Atomization enthalpy at 298.15 K (kcal/mol): -1800.653390734
Atomization free energy at 298.15 K (kcal/mol): -1649.282532209