Molecule SMILES: OC1CC(O)C1O
Rotational constants A, B, C (GHz): 4.49993, 2.30686, 1.82287
Dipole moment mu (Debye): 2.9727
Isotropic polarizability alpha (Bohr^3): 52.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 704.5716
Zero-point vibrational energy (Hartree): 0.124777
Internal energy at 0 K (Hartree): -382.768883
Internal energy at 298.15 K (Hartree): -382.761817
Enthalpy at 298.15 K (Hartree): -382.760873
Free energy at 298.15 K (Hartree): -382.799769
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1371.6556078661
Atomization energy at 298.15 K (kcal/mol): -1380.5524304681
Atomization enthalpy at 298.15 K (kcal/mol): -1388.850609484
Atomization free energy at 298.15 K (kcal/mol): -1272.895103901