Molecule SMILES: CCC1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.08913, 1.48454, 1.09128
Dipole moment mu (Debye): 3.3697
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1203.1558
Zero-point vibrational energy (Hartree): 0.181955
Internal energy at 0 K (Hartree): -461.347378
Internal energy at 298.15 K (Hartree): -461.337832
Enthalpy at 298.15 K (Hartree): -461.336888
Free energy at 298.15 K (Hartree): -461.381587
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -1926.2850850971
Atomization energy at 298.15 K (kcal/mol): -1938.958256861
Atomization enthalpy at 298.15 K (kcal/mol): -1950.813156889
Atomization free energy at 298.15 K (kcal/mol): -1784.6136331851