Molecule SMILES: CC1OC(CO)C1CO
Rotational constants A, B, C (GHz): 2.47714, 1.1069, 0.89735
Dipole moment mu (Debye): 2.7502
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1361.337
Zero-point vibrational energy (Hartree): 0.181283
Internal energy at 0 K (Hartree): -461.33461
Internal energy at 298.15 K (Hartree): -461.324521
Enthalpy at 298.15 K (Hartree): -461.323577
Free energy at 298.15 K (Hartree): -461.370179
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1918.2730501851
Atomization energy at 298.15 K (kcal/mol): -1930.605484562
Atomization enthalpy at 298.15 K (kcal/mol): -1942.46038459
Atomization free energy at 298.15 K (kcal/mol): -1777.4550105131