Molecule SMILES: CC1CC(O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.50527, 1.43439, 1.09344
Dipole moment mu (Debye): 1.6278
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1182.9033
Zero-point vibrational energy (Hartree): 0.182282
Internal energy at 0 K (Hartree): -424.225434
Internal energy at 298.15 K (Hartree): -424.216374
Enthalpy at 298.15 K (Hartree): -424.215429
Free energy at 298.15 K (Hartree): -424.258498
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1986.4399803641
Atomization energy at 298.15 K (kcal/mol): -1999.418749011
Atomization enthalpy at 298.15 K (kcal/mol): -2011.27302153
Atomization free energy at 298.15 K (kcal/mol): -1844.306054319