Molecule SMILES: CC1CC(O)(CO)C1O
Rotational constants A, B, C (GHz): 2.2781, 1.22176, 1.15419
Dipole moment mu (Debye): 2.9123
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1224.2447
Zero-point vibrational energy (Hartree): 0.180529
Internal energy at 0 K (Hartree): -461.344137
Internal energy at 298.15 K (Hartree): -461.334038
Enthalpy at 298.15 K (Hartree): -461.333094
Free energy at 298.15 K (Hartree): -461.378577
Heat capacity at 298.15 K (cal/mol K): 38.214
Atomization energy at 0 K (kcal/mol): -1924.2513284281
Atomization energy at 298.15 K (kcal/mol): -1936.5774877151
Atomization enthalpy at 298.15 K (kcal/mol): -1948.4323877431
Atomization free energy at 298.15 K (kcal/mol): -1782.724831095