Molecule SMILES: CCC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.70492, 1.4879, 1.24155
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1117.3305
Zero-point vibrational energy (Hartree): 0.182275
Internal energy at 0 K (Hartree): -387.035095
Internal energy at 298.15 K (Hartree): -387.026794
Enthalpy at 298.15 K (Hartree): -387.02585
Free energy at 298.15 K (Hartree): -387.067777
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -2003.6763975761
Atomization energy at 298.15 K (kcal/mol): -2017.1320730631
Atomization enthalpy at 298.15 K (kcal/mol): -2028.986973091
Atomization free energy at 298.15 K (kcal/mol): -1861.5587867651