Molecule SMILES: OC1C2COC3(CC3)C12
Rotational constants A, B, C (GHz): 2.84236, 1.54496, 1.38978
Dipole moment mu (Debye): 2.113
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1017.9485
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -422.99507
Internal energy at 298.15 K (Hartree): -422.987484
Enthalpy at 298.15 K (Hartree): -422.98654
Free energy at 298.15 K (Hartree): -423.026844
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1842.2271170021
Atomization energy at 298.15 K (kcal/mol): -1854.353728427
Atomization enthalpy at 298.15 K (kcal/mol): -1865.022636445
Atomization free energy at 298.15 K (kcal/mol): -1712.654666119