Molecule SMILES: O=C1CCC2OC12
Rotational constants A, B, C (GHz): 4.77715, 2.87497, 2.09789
Dipole moment mu (Debye): 2.9558
Isotropic polarizability alpha (Bohr^3): 53.18
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 615.3188
Zero-point vibrational energy (Hartree): 0.102667
Internal energy at 0 K (Hartree): -344.462681
Internal energy at 298.15 K (Hartree): -344.457025
Enthalpy at 298.15 K (Hartree): -344.456081
Free energy at 298.15 K (Hartree): -344.492164
Heat capacity at 298.15 K (cal/mol K): 21.312
Atomization energy at 0 K (kcal/mol): -1316.529569725
Atomization energy at 298.15 K (kcal/mol): -1324.534702038
Atomization enthalpy at 298.15 K (kcal/mol): -1331.646889044
Atomization free energy at 298.15 K (kcal/mol): -1230.5156560771