Molecule SMILES: COC1(CC1)C(O)CO
Rotational constants A, B, C (GHz): 2.67163, 1.11399, 0.8923
Dipole moment mu (Debye): 1.6618
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1365.0427
Zero-point vibrational energy (Hartree): 0.180114
Internal energy at 0 K (Hartree): -461.322945
Internal energy at 298.15 K (Hartree): -461.31273
Enthalpy at 298.15 K (Hartree): -461.311786
Free energy at 298.15 K (Hartree): -461.358397
Heat capacity at 298.15 K (cal/mol K): 37.76
Atomization energy at 0 K (kcal/mol): -1910.9531577001
Atomization energy at 298.15 K (kcal/mol): -1923.2065259431
Atomization enthalpy at 298.15 K (kcal/mol): -1935.061425971
Atomization free energy at 298.15 K (kcal/mol): -1770.0616994751