Molecule SMILES: CC12CC(CO1)COC2
Rotational constants A, B, C (GHz): 2.55949, 1.78382, 1.48469
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1000.2989
Zero-point vibrational energy (Hartree): 0.184977
Internal energy at 0 K (Hartree): -424.243572
Internal energy at 298.15 K (Hartree): -424.235906
Enthalpy at 298.15 K (Hartree): -424.234962
Free energy at 298.15 K (Hartree): -424.275089
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1997.821738606
Atomization energy at 298.15 K (kcal/mol): -2011.6752547991
Atomization enthalpy at 298.15 K (kcal/mol): -2023.530154827
Atomization free energy at 298.15 K (kcal/mol): -1854.717056138