Molecule SMILES: CC12CC1OCOCC2
Rotational constants A, B, C (GHz): 2.50535, 1.59356, 1.20018
Dipole moment mu (Debye): 2.0019
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1110.2529
Zero-point vibrational energy (Hartree): 0.183777
Internal energy at 0 K (Hartree): -424.215278
Internal energy at 298.15 K (Hartree): -424.207051
Enthalpy at 298.15 K (Hartree): -424.206107
Free energy at 298.15 K (Hartree): -424.247547
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1980.0669989601
Atomization energy at 298.15 K (kcal/mol): -1993.568482604
Atomization enthalpy at 298.15 K (kcal/mol): -2005.423382632
Atomization free energy at 298.15 K (kcal/mol): -1837.43420326