Molecule SMILES: CC12OCC1C2CCO
Rotational constants A, B, C (GHz): 3.37172, 0.90542, 0.83326
Dipole moment mu (Debye): 2.7881
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1469.4971
Zero-point vibrational energy (Hartree): 0.181186
Internal energy at 0 K (Hartree): -424.180721
Internal energy at 298.15 K (Hartree): -424.17113
Enthalpy at 298.15 K (Hartree): -424.170186
Free energy at 298.15 K (Hartree): -424.215507
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -1958.3821704471
Atomization energy at 298.15 K (kcal/mol): -1971.0277318151
Atomization enthalpy at 298.15 K (kcal/mol): -1982.882631843
Atomization free energy at 298.15 K (kcal/mol): -1817.3288149001