Molecule SMILES: O=C1COC2CC12
Rotational constants A, B, C (GHz): 4.80633, 2.90732, 2.08518
Dipole moment mu (Debye): 2.2657
Isotropic polarizability alpha (Bohr^3): 53.6
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 613.8177
Zero-point vibrational energy (Hartree): 0.102411
Internal energy at 0 K (Hartree): -344.453746
Internal energy at 298.15 K (Hartree): -344.448049
Enthalpy at 298.15 K (Hartree): -344.447104
Free energy at 298.15 K (Hartree): -344.483265
Heat capacity at 298.15 K (cal/mol K): 21.496
Atomization energy at 0 K (kcal/mol): -1310.9227768101
Atomization energy at 298.15 K (kcal/mol): -1318.9021812541
Atomization enthalpy at 298.15 K (kcal/mol): -1326.013740751
Atomization free energy at 298.15 K (kcal/mol): -1224.931453486