Molecule SMILES: CC12OC1CC21CCC1
Rotational constants A, B, C (GHz): 2.67433, 1.52792, 1.29288
Dipole moment mu (Debye): 1.8025
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1091.3347
Zero-point vibrational energy (Hartree): 0.181965
Internal energy at 0 K (Hartree): -387.049689
Internal energy at 298.15 K (Hartree): -387.041229
Enthalpy at 298.15 K (Hartree): -387.040285
Free energy at 298.15 K (Hartree): -387.082439
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -2012.8342639221
Atomization energy at 298.15 K (kcal/mol): -2026.190165478
Atomization enthalpy at 298.15 K (kcal/mol): -2038.045065506
Atomization free energy at 298.15 K (kcal/mol): -1870.759323723