Molecule SMILES: CC(O)C(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.15538, 1.3143, 1.19907
Dipole moment mu (Debye): 2.8605
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1198.9618
Zero-point vibrational energy (Hartree): 0.180527
Internal energy at 0 K (Hartree): -461.34232
Internal energy at 298.15 K (Hartree): -461.332426
Enthalpy at 298.15 K (Hartree): -461.331482
Free energy at 298.15 K (Hartree): -461.376997
Heat capacity at 298.15 K (cal/mol K): 38.099
Atomization energy at 0 K (kcal/mol): -1923.111144575
Atomization energy at 298.15 K (kcal/mol): -1935.565943207
Atomization enthalpy at 298.15 K (kcal/mol): -1947.4208432351
Atomization free energy at 298.15 K (kcal/mol): -1781.733366875