Molecule SMILES: CCCC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.23833, 1.05694, 0.95349
Dipole moment mu (Debye): 1.0756
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1395.6843
Zero-point vibrational energy (Hartree): 0.179381
Internal energy at 0 K (Hartree): -461.334511
Internal energy at 298.15 K (Hartree): -461.323906
Enthalpy at 298.15 K (Hartree): -461.322962
Free energy at 298.15 K (Hartree): -461.370109
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -1918.2109267941
Atomization energy at 298.15 K (kcal/mol): -1930.2195665271
Atomization enthalpy at 298.15 K (kcal/mol): -1942.0744665551
Atomization free energy at 298.15 K (kcal/mol): -1777.411084883