Molecule SMILES: CC12CC(O1)C1OC21
Rotational constants A, B, C (GHz): 3.56816, 2.43896, 1.96866
Dipole moment mu (Debye): 3.0281
Isotropic polarizability alpha (Bohr^3): 63.0
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 737.416
Zero-point vibrational energy (Hartree): 0.130696
Internal energy at 0 K (Hartree): -383.680515
Internal energy at 298.15 K (Hartree): -383.674248
Enthalpy at 298.15 K (Hartree): -383.673304
Free energy at 298.15 K (Hartree): -383.710472
Heat capacity at 298.15 K (cal/mol K): 25.582
Atomization energy at 0 K (kcal/mol): -1549.0316943691
Atomization energy at 298.15 K (kcal/mol): -1559.319704424
Atomization enthalpy at 298.15 K (kcal/mol): -1568.210251936
Atomization free energy at 298.15 K (kcal/mol): -1440.81713981