Molecule SMILES: CC1CC2OC1OC2=O
Rotational constants A, B, C (GHz): 2.65708, 1.66385, 1.50216
Dipole moment mu (Debye): 3.7467
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 956.8113
Zero-point vibrational energy (Hartree): 0.137987
Internal energy at 0 K (Hartree): -459.012604
Internal energy at 298.15 K (Hartree): -459.005483
Enthalpy at 298.15 K (Hartree): -459.004539
Free energy at 298.15 K (Hartree): -459.044138
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1716.8966269591
Atomization energy at 298.15 K (kcal/mol): -1727.5372970721
Atomization enthalpy at 298.15 K (kcal/mol): -1737.0202130801
Atomization free energy at 298.15 K (kcal/mol): -1600.288512016