Molecule SMILES: CC12CC(O)C1COC2
Rotational constants A, B, C (GHz): 2.3266, 1.75194, 1.33017
Dipole moment mu (Debye): 2.3516
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1055.6661
Zero-point vibrational energy (Hartree): 0.183997
Internal energy at 0 K (Hartree): -424.22487
Internal energy at 298.15 K (Hartree): -424.216712
Enthalpy at 298.15 K (Hartree): -424.215768
Free energy at 298.15 K (Hartree): -424.257218
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1986.0860652881
Atomization energy at 298.15 K (kcal/mol): -1999.630847053
Atomization enthalpy at 298.15 K (kcal/mol): -2011.4857470811
Atomization free energy at 298.15 K (kcal/mol): -1843.5028427991