Molecule SMILES: CC1(CO)C(O)C1O
Rotational constants A, B, C (GHz): 3.21, 1.41979, 1.33065
Dipole moment mu (Debye): 1.9116
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1008.284
Zero-point vibrational energy (Hartree): 0.151446
Internal energy at 0 K (Hartree): -422.044159
Internal energy at 298.15 K (Hartree): -422.034815
Enthalpy at 298.15 K (Hartree): -422.03387
Free energy at 298.15 K (Hartree): -422.077751
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1640.203104488
Atomization energy at 298.15 K (kcal/mol): -1650.336747329
Atomization enthalpy at 298.15 K (kcal/mol): -1660.412659342
Atomization free energy at 298.15 K (kcal/mol): -1520.6425597