Molecule SMILES: CC(O)C(O)C1CCC1
Rotational constants A, B, C (GHz): 2.80397, 1.05701, 0.81606
Dipole moment mu (Debye): 0.0659
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1468.9523
Zero-point vibrational energy (Hartree): 0.204069
Internal energy at 0 K (Hartree): -425.413743
Internal energy at 298.15 K (Hartree): -425.40332
Enthalpy at 298.15 K (Hartree): -425.402375
Free energy at 298.15 K (Hartree): -425.449232
Heat capacity at 298.15 K (cal/mol K): 38.821
Atomization energy at 0 K (kcal/mol): -2104.2629527311
Atomization energy at 298.15 K (kcal/mol): -2118.163532099
Atomization enthalpy at 298.15 K (kcal/mol): -2131.203796628
Atomization free energy at 298.15 K (kcal/mol): -1950.279774239