Molecule SMILES: CC12CC3(O)COC1C23
Rotational constants A, B, C (GHz): 2.73529, 1.69082, 1.2937
Dipole moment mu (Debye): 2.4062
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1028.6594
Zero-point vibrational energy (Hartree): 0.159206
Internal energy at 0 K (Hartree): -422.997387
Internal energy at 298.15 K (Hartree): -422.98949
Enthalpy at 298.15 K (Hartree): -422.988545
Free energy at 298.15 K (Hartree): -423.029126
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1843.6810553551
Atomization energy at 298.15 K (kcal/mol): -1855.612511481
Atomization enthalpy at 298.15 K (kcal/mol): -1866.28079199
Atomization free energy at 298.15 K (kcal/mol): -1714.0866416571