Molecule SMILES: CC(O)CC1OCC1O
Rotational constants A, B, C (GHz): 2.99529, 1.00169, 0.83179
Dipole moment mu (Debye): 4.2661
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1437.7812
Zero-point vibrational energy (Hartree): 0.180991
Internal energy at 0 K (Hartree): -461.340987
Internal energy at 298.15 K (Hartree): -461.331092
Enthalpy at 298.15 K (Hartree): -461.330148
Free energy at 298.15 K (Hartree): -461.376233
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1922.2746750781
Atomization energy at 298.15 K (kcal/mol): -1934.728846201
Atomization enthalpy at 298.15 K (kcal/mol): -1946.583746229
Atomization free energy at 298.15 K (kcal/mol): -1781.253949999