Molecule SMILES: CC1OC2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.39446, 1.99566, 1.45483
Dipole moment mu (Debye): 1.0485
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 964.2931
Zero-point vibrational energy (Hartree): 0.159351
Internal energy at 0 K (Hartree): -422.995506
Internal energy at 298.15 K (Hartree): -422.987721
Enthalpy at 298.15 K (Hartree): -422.986777
Free energy at 298.15 K (Hartree): -423.027164
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1842.500710926
Atomization energy at 298.15 K (kcal/mol): -1854.5024480601
Atomization enthalpy at 298.15 K (kcal/mol): -1865.171356078
Atomization free energy at 298.15 K (kcal/mol): -1712.8554689991