Molecule SMILES: CC1OC11C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.88472, 1.36151, 1.23707
Dipole moment mu (Debye): 2.4175
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1112.9694
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -422.957217
Internal energy at 298.15 K (Hartree): -422.94878
Enthalpy at 298.15 K (Hartree): -422.947835
Free energy at 298.15 K (Hartree): -422.989834
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1818.4740188251
Atomization energy at 298.15 K (kcal/mol): -1830.0666200911
Atomization enthalpy at 298.15 K (kcal/mol): -1840.7349006
Atomization free energy at 298.15 K (kcal/mol): -1689.4305580291