Molecule SMILES: OC1CC2(O)CC2(O)C1
Rotational constants A, B, C (GHz): 2.64153, 1.48705, 1.22101
Dipole moment mu (Debye): 3.121
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1072.0894
Zero-point vibrational energy (Hartree): 0.158549
Internal energy at 0 K (Hartree): -460.151759
Internal energy at 298.15 K (Hartree): -460.143126
Enthalpy at 298.15 K (Hartree): -460.142182
Free energy at 298.15 K (Hartree): -460.184161
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1803.8750219401
Atomization energy at 298.15 K (kcal/mol): -1815.344003933
Atomization enthalpy at 298.15 K (kcal/mol): -1826.012911951
Atomization free energy at 298.15 K (kcal/mol): -1674.4406230371