Molecule SMILES: OC1CC2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.61039, 1.68286, 1.32731
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1007.576
Zero-point vibrational energy (Hartree): 0.161165
Internal energy at 0 K (Hartree): -460.142494
Internal energy at 298.15 K (Hartree): -460.134823
Enthalpy at 298.15 K (Hartree): -460.133879
Free energy at 298.15 K (Hartree): -460.174248
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1798.0611510551
Atomization energy at 298.15 K (kcal/mol): -1810.133796706
Atomization enthalpy at 298.15 K (kcal/mol): -1820.802704724
Atomization free energy at 298.15 K (kcal/mol): -1668.22012632