Molecule SMILES: CC(CO)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.74572, 0.86699, 0.81164
Dipole moment mu (Debye): 1.4493
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1473.0036
Zero-point vibrational energy (Hartree): 0.180528
Internal energy at 0 K (Hartree): -461.331585
Internal energy at 298.15 K (Hartree): -461.321377
Enthalpy at 298.15 K (Hartree): -461.320433
Free energy at 298.15 K (Hartree): -461.366878
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -1916.3748354601
Atomization energy at 298.15 K (kcal/mol): -1928.6325962661
Atomization enthalpy at 298.15 K (kcal/mol): -1940.487496294
Atomization free energy at 298.15 K (kcal/mol): -1775.383603304