Molecule SMILES: CC1(O)C(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 1.6291, 1.60359, 1.57543
Dipole moment mu (Debye): 1.4553
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1115.2961
Zero-point vibrational energy (Hartree): 0.177322
Internal energy at 0 K (Hartree): -461.349112
Internal energy at 298.15 K (Hartree): -461.338028
Enthalpy at 298.15 K (Hartree): -461.337084
Free energy at 298.15 K (Hartree): -461.383752
Heat capacity at 298.15 K (cal/mol K): 41.737
Atomization energy at 0 K (kcal/mol): -1927.3731857031
Atomization energy at 298.15 K (kcal/mol): -1939.081248625
Atomization enthalpy at 298.15 K (kcal/mol): -1950.936148653
Atomization free energy at 298.15 K (kcal/mol): -1785.97219017