Molecule SMILES: CC1(C)OC1C(O)CO
Rotational constants A, B, C (GHz): 3.35147, 0.85059, 0.81268
Dipole moment mu (Debye): 1.2499
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1522.9458
Zero-point vibrational energy (Hartree): 0.179208
Internal energy at 0 K (Hartree): -461.344402
Internal energy at 298.15 K (Hartree): -461.333804
Enthalpy at 298.15 K (Hartree): -461.33286
Free energy at 298.15 K (Hartree): -461.380414
Heat capacity at 298.15 K (cal/mol K): 38.572
Atomization energy at 0 K (kcal/mol): -1924.4176183131
Atomization energy at 298.15 K (kcal/mol): -1936.4306506091
Atomization enthalpy at 298.15 K (kcal/mol): -1948.285550637
Atomization free energy at 298.15 K (kcal/mol): -1783.8775651281