Molecule SMILES: COC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.33422, 1.2334, 1.12227
Dipole moment mu (Debye): 2.7766
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1169.0128
Zero-point vibrational energy (Hartree): 0.158109
Internal energy at 0 K (Hartree): -422.955903
Internal energy at 298.15 K (Hartree): -422.947515
Enthalpy at 298.15 K (Hartree): -422.946571
Free energy at 298.15 K (Hartree): -422.989097
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1817.649471999
Atomization energy at 298.15 K (kcal/mol): -1829.272821206
Atomization enthalpy at 298.15 K (kcal/mol): -1839.941729224
Atomization free energy at 298.15 K (kcal/mol): -1688.9680838961