Molecule SMILES: C1C2OC3(CCC3)C12
Rotational constants A, B, C (GHz): 4.68415, 1.69898, 1.60025
Dipole moment mu (Debye): 1.5335
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 874.1346
Zero-point vibrational energy (Hartree): 0.154378
Internal energy at 0 K (Hartree): -347.75197
Internal energy at 298.15 K (Hartree): -347.745176
Enthalpy at 298.15 K (Hartree): -347.744232
Free energy at 298.15 K (Hartree): -347.78275
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1730.203582813
Atomization energy at 298.15 K (kcal/mol): -1741.938628622
Atomization enthalpy at 298.15 K (kcal/mol): -1752.015168144
Atomization free energy at 298.15 K (kcal/mol): -1609.390530061