Molecule SMILES: CC1OC1C(C)(O)CO
Rotational constants A, B, C (GHz): 2.54517, 1.21252, 1.0184
Dipole moment mu (Debye): 1.8447
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1266.0329
Zero-point vibrational energy (Hartree): 0.179844
Internal energy at 0 K (Hartree): -461.34413
Internal energy at 298.15 K (Hartree): -461.334001
Enthalpy at 298.15 K (Hartree): -461.333057
Free energy at 298.15 K (Hartree): -461.37867
Heat capacity at 298.15 K (cal/mol K): 38.253
Atomization energy at 0 K (kcal/mol): -1924.2469358651
Atomization energy at 298.15 K (kcal/mol): -1936.5542698821
Atomization enthalpy at 298.15 K (kcal/mol): -1948.40916991
Atomization free energy at 298.15 K (kcal/mol): -1782.783189432