Molecule SMILES: C1C(=O)CC1(CO)O
Rotational constants A, B, C (GHz): 3.96546, 1.37687, 1.25679
Dipole moment mu (Debye): 3.7632
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 984.77
Zero-point vibrational energy (Hartree): 0.127926
Internal energy at 0 K (Hartree): -420.877294
Internal energy at 298.15 K (Hartree): -420.869091
Enthalpy at 298.15 K (Hartree): -420.868147
Free energy at 298.15 K (Hartree): -420.909989
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1535.8364351171
Atomization energy at 298.15 K (kcal/mol): -1544.908960239
Atomization enthalpy at 298.15 K (kcal/mol): -1553.799507751
Atomization free energy at 298.15 K (kcal/mol): -1429.083976528