Molecule SMILES: CCC1OCC1(O)CO
Rotational constants A, B, C (GHz): 3.25973, 0.99315, 0.91055
Dipole moment mu (Debye): 3.0949
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1385.0954
Zero-point vibrational energy (Hartree): 0.180398
Internal energy at 0 K (Hartree): -461.341805
Internal energy at 298.15 K (Hartree): -461.331666
Enthalpy at 298.15 K (Hartree): -461.330721
Free energy at 298.15 K (Hartree): -461.377025
Heat capacity at 298.15 K (cal/mol K): 37.071
Atomization energy at 0 K (kcal/mol): -1922.7879774401
Atomization energy at 298.15 K (kcal/mol): -1935.089036367
Atomization enthalpy at 298.15 K (kcal/mol): -1946.943308886
Atomization free energy at 298.15 K (kcal/mol): -1781.7509371271