Molecule SMILES: CCC1(O)C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.11476, 1.34469, 1.13832
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1225.6699
Zero-point vibrational energy (Hartree): 0.177648
Internal energy at 0 K (Hartree): -461.33514
Internal energy at 298.15 K (Hartree): -461.323997
Enthalpy at 298.15 K (Hartree): -461.323053
Free energy at 298.15 K (Hartree): -461.370531
Heat capacity at 298.15 K (cal/mol K): 41.065
Atomization energy at 0 K (kcal/mol): -1918.6056299551
Atomization energy at 298.15 K (kcal/mol): -1930.276669846
Atomization enthalpy at 298.15 K (kcal/mol): -1942.131569874
Atomization free energy at 298.15 K (kcal/mol): -1777.6758936811