Molecule SMILES: CC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 4.43277, 2.97719, 2.23888
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 56.75
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 628.3097
Zero-point vibrational energy (Hartree): 0.12452
Internal energy at 0 K (Hartree): -345.584667
Internal energy at 298.15 K (Hartree): -345.578458
Enthalpy at 298.15 K (Hartree): -345.577514
Free energy at 298.15 K (Hartree): -345.614261
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1392.7342626851
Atomization energy at 298.15 K (kcal/mol): -1402.169488009
Atomization enthalpy at 298.15 K (kcal/mol): -1410.467667025
Atomization free energy at 298.15 K (kcal/mol): -1293.419040764