Molecule SMILES: CC1C2(C)C3OC2C13O
Rotational constants A, B, C (GHz): 2.16417, 1.97681, 1.23925
Dipole moment mu (Debye): 2.9606
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1054.7637
Zero-point vibrational energy (Hartree): 0.156674
Internal energy at 0 K (Hartree): -422.939271
Internal energy at 298.15 K (Hartree): -422.930523
Enthalpy at 298.15 K (Hartree): -422.929579
Free energy at 298.15 K (Hartree): -422.971964
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1807.2127423111
Atomization energy at 298.15 K (kcal/mol): -1818.6101882781
Atomization enthalpy at 298.15 K (kcal/mol): -1829.279096296
Atomization free energy at 298.15 K (kcal/mol): -1678.2169721991