Molecule SMILES: CCC1(O)CC(O)C1O
Rotational constants A, B, C (GHz): 2.69648, 1.12748, 1.04506
Dipole moment mu (Debye): 1.0668
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1276.2955
Zero-point vibrational energy (Hartree): 0.17991
Internal energy at 0 K (Hartree): -461.348083
Internal energy at 298.15 K (Hartree): -461.337805
Enthalpy at 298.15 K (Hartree): -461.336861
Free energy at 298.15 K (Hartree): -461.383047
Heat capacity at 298.15 K (cal/mol K): 38.473
Atomization energy at 0 K (kcal/mol): -1926.7274789421
Atomization energy at 298.15 K (kcal/mol): -1938.9413141181
Atomization enthalpy at 298.15 K (kcal/mol): -1950.7962141461
Atomization free energy at 298.15 K (kcal/mol): -1785.529796325