Molecule SMILES: CC12CC(O1)C1OCC21
Rotational constants A, B, C (GHz): 2.94183, 1.81932, 1.45268
Dipole moment mu (Debye): 2.8727
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 954.9275
Zero-point vibrational energy (Hartree): 0.160647
Internal energy at 0 K (Hartree): -422.988464
Internal energy at 298.15 K (Hartree): -422.981348
Enthalpy at 298.15 K (Hartree): -422.980404
Free energy at 298.15 K (Hartree): -423.01957
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1838.0817925481
Atomization energy at 298.15 K (kcal/mol): -1850.5033332031
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1722412211
Atomization free energy at 298.15 K (kcal/mol): -1708.090165653