Molecule SMILES: CC1OC(=O)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.82049, 1.51734, 1.10975
Dipole moment mu (Debye): 3.0804
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1105.5985
Zero-point vibrational energy (Hartree): 0.135122
Internal energy at 0 K (Hartree): -458.998593
Internal energy at 298.15 K (Hartree): -458.990466
Enthalpy at 298.15 K (Hartree): -458.989522
Free energy at 298.15 K (Hartree): -459.031475
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1708.1045983601
Atomization energy at 298.15 K (kcal/mol): -1718.1139944191
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5969104271
Atomization free energy at 298.15 K (kcal/mol): -1592.342365549