Molecule SMILES: C1C2CC3OC3COC12
Rotational constants A, B, C (GHz): 2.90487, 1.60762, 1.19155
Dipole moment mu (Debye): 1.6064
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1048.6672
Zero-point vibrational energy (Hartree): 0.161202
Internal energy at 0 K (Hartree): -422.980143
Internal energy at 298.15 K (Hartree): -422.972824
Enthalpy at 298.15 K (Hartree): -422.971879
Free energy at 298.15 K (Hartree): -423.011763
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1832.8602901591
Atomization energy at 298.15 K (kcal/mol): -1845.154446487
Atomization enthalpy at 298.15 K (kcal/mol): -1855.8227269961
Atomization free energy at 298.15 K (kcal/mol): -1703.19120289