Molecule SMILES: O=CC1OC2CC12
Rotational constants A, B, C (GHz): 6.45407, 2.01535, 1.8093
Dipole moment mu (Debye): 2.9334
Isotropic polarizability alpha (Bohr^3): 53.8
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 693.1507
Zero-point vibrational energy (Hartree): 0.100749
Internal energy at 0 K (Hartree): -344.406447
Internal energy at 298.15 K (Hartree): -344.400275
Enthalpy at 298.15 K (Hartree): -344.399331
Free energy at 298.15 K (Hartree): -344.436909
Heat capacity at 298.15 K (cal/mol K): 22.272
Atomization energy at 0 K (kcal/mol): -1281.242228619
Atomization energy at 298.15 K (kcal/mol): -1288.9235662881
Atomization enthalpy at 298.15 K (kcal/mol): -1296.035753294
Atomization free energy at 298.15 K (kcal/mol): -1195.8426462821