Molecule SMILES: CC1CC(C)(O)CC1O
Rotational constants A, B, C (GHz): 2.51547, 1.32176, 1.14947
Dipole moment mu (Debye): 2.661
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1220.5689
Zero-point vibrational energy (Hartree): 0.205587
Internal energy at 0 K (Hartree): -425.45232
Internal energy at 298.15 K (Hartree): -425.442805
Enthalpy at 298.15 K (Hartree): -425.441861
Free energy at 298.15 K (Hartree): -425.485893
Heat capacity at 298.15 K (cal/mol K): 37.981
Atomization energy at 0 K (kcal/mol): -2128.4703674241
Atomization energy at 298.15 K (kcal/mol): -2142.9407249641
Atomization enthalpy at 298.15 K (kcal/mol): -2155.9816170021
Atomization free energy at 298.15 K (kcal/mol): -1973.284881688