Molecule SMILES: CC12OCC11CCC2O1
Rotational constants A, B, C (GHz): 2.66914, 1.9685, 1.55149
Dipole moment mu (Debye): 0.3135
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 932.3781
Zero-point vibrational energy (Hartree): 0.158659
Internal energy at 0 K (Hartree): -422.892545
Internal energy at 298.15 K (Hartree): -422.885032
Enthalpy at 298.15 K (Hartree): -422.884088
Free energy at 298.15 K (Hartree): -422.923843
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1777.8917567771
Atomization energy at 298.15 K (kcal/mol): -1790.0641763591
Atomization enthalpy at 298.15 K (kcal/mol): -1800.733084377
Atomization free energy at 298.15 K (kcal/mol): -1648.02061161