Molecule SMILES: COc1c(=O)occn1
Rotational constants A, B, C (GHz): 2.8008, 1.61753, 1.03202
Dipole moment mu (Debye): 3.4688
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1080.7829
Zero-point vibrational energy (Hartree): 0.101239
Internal energy at 0 K (Hartree): -473.864863
Internal energy at 298.15 K (Hartree): -473.857221
Enthalpy at 298.15 K (Hartree): -473.856277
Free energy at 298.15 K (Hartree): -473.897329
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1475.9262683601
Atomization energy at 298.15 K (kcal/mol): -1483.573720543
Atomization enthalpy at 298.15 K (kcal/mol): -1491.277648536
Atomization free energy at 298.15 K (kcal/mol): -1379.6513275441