Molecule SMILES: OC1C2C3CCC2(O)C13
Rotational constants A, B, C (GHz): 2.78942, 1.6937, 1.22837
Dipole moment mu (Debye): 2.1475
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1033.7569
Zero-point vibrational energy (Hartree): 0.160431
Internal energy at 0 K (Hartree): -422.98711
Internal energy at 298.15 K (Hartree): -422.97948
Enthalpy at 298.15 K (Hartree): -422.978535
Free energy at 298.15 K (Hartree): -423.018606
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1837.232145362
Atomization energy at 298.15 K (kcal/mol): -1849.3311463911
Atomization enthalpy at 298.15 K (kcal/mol): -1859.9994269
Atomization free energy at 298.15 K (kcal/mol): -1707.4852469771