Molecule SMILES: CC1(O)CC1(CO)CO
Rotational constants A, B, C (GHz): 1.91509, 1.48197, 0.98405
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1264.4734
Zero-point vibrational energy (Hartree): 0.179835
Internal energy at 0 K (Hartree): -461.334057
Internal energy at 298.15 K (Hartree): -461.323498
Enthalpy at 298.15 K (Hartree): -461.322554
Free energy at 298.15 K (Hartree): -461.369644
Heat capacity at 298.15 K (cal/mol K): 39.087
Atomization energy at 0 K (kcal/mol): -1917.9260377081
Atomization energy at 298.15 K (kcal/mol): -1929.963542855
Atomization enthalpy at 298.15 K (kcal/mol): -1941.8184428831
Atomization free energy at 298.15 K (kcal/mol): -1777.1192931981