Molecule SMILES: COCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.24946, 1.06472, 0.99769
Dipole moment mu (Debye): 1.1866
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1257.4173
Zero-point vibrational energy (Hartree): 0.158281
Internal energy at 0 K (Hartree): -422.942284
Internal energy at 298.15 K (Hartree): -422.934038
Enthalpy at 298.15 K (Hartree): -422.933094
Free energy at 298.15 K (Hartree): -422.975782
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1809.103426928
Atomization energy at 298.15 K (kcal/mol): -1820.8158824131
Atomization enthalpy at 298.15 K (kcal/mol): -1831.484790431
Atomization free energy at 298.15 K (kcal/mol): -1680.6128015611