Molecule SMILES: CC1(O)C(CO)OC1=O
Rotational constants A, B, C (GHz): 2.43673, 1.26109, 1.03493
Dipole moment mu (Debye): 2.7318
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1194.2045
Zero-point vibrational energy (Hartree): 0.133454
Internal energy at 0 K (Hartree): -496.116562
Internal energy at 298.15 K (Hartree): -496.107081
Enthalpy at 298.15 K (Hartree): -496.106137
Free energy at 298.15 K (Hartree): -496.150949
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1645.4553548181
Atomization energy at 298.15 K (kcal/mol): -1654.614476182
Atomization enthalpy at 298.15 K (kcal/mol): -1664.09739219
Atomization free energy at 298.15 K (kcal/mol): -1530.38149938