Molecule SMILES: CCC(O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.48162, 1.11819, 0.99074
Dipole moment mu (Debye): 2.6138
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1327.9212
Zero-point vibrational energy (Hartree): 0.179957
Internal energy at 0 K (Hartree): -461.342318
Internal energy at 298.15 K (Hartree): -461.332028
Enthalpy at 298.15 K (Hartree): -461.331084
Free energy at 298.15 K (Hartree): -461.377463
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -1923.1098895571
Atomization energy at 298.15 K (kcal/mol): -1935.316194625
Atomization enthalpy at 298.15 K (kcal/mol): -1947.171094653
Atomization free energy at 298.15 K (kcal/mol): -1782.025786069