Molecule SMILES: CC12OC3(C)C1CC23O
Rotational constants A, B, C (GHz): 2.28056, 1.71606, 1.50959
Dipole moment mu (Debye): 2.4865
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1018.5105
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -422.952856
Internal energy at 298.15 K (Hartree): -422.943975
Enthalpy at 298.15 K (Hartree): -422.94303
Free energy at 298.15 K (Hartree): -422.985586
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1815.7374520761
Atomization energy at 298.15 K (kcal/mol): -1827.0514393461
Atomization enthalpy at 298.15 K (kcal/mol): -1837.719719855
Atomization free energy at 298.15 K (kcal/mol): -1686.7648997971