Molecule SMILES: CC12OC1C1CC(O)C21
Rotational constants A, B, C (GHz): 2.68573, 1.67931, 1.38626
Dipole moment mu (Debye): 2.8004
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1009.3194
Zero-point vibrational energy (Hartree): 0.159058
Internal energy at 0 K (Hartree): -422.9716
Internal energy at 298.15 K (Hartree): -422.963792
Enthalpy at 298.15 K (Hartree): -422.962848
Free energy at 298.15 K (Hartree): -423.003453
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1827.4994807721
Atomization energy at 298.15 K (kcal/mol): -1839.486785199
Atomization enthalpy at 298.15 K (kcal/mol): -1850.155693217
Atomization free energy at 298.15 K (kcal/mol): -1697.9766031