Molecule SMILES: CCC1(O)CC2(O)CC12
Rotational constants A, B, C (GHz): 3.24291, 1.10411, 1.03475
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1269.3807
Zero-point vibrational energy (Hartree): 0.180196
Internal energy at 0 K (Hartree): -424.194457
Internal energy at 298.15 K (Hartree): -424.184888
Enthalpy at 298.15 K (Hartree): -424.183944
Free energy at 298.15 K (Hartree): -424.228186
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -1967.0016340711
Atomization energy at 298.15 K (kcal/mol): -1979.661000637
Atomization enthalpy at 298.15 K (kcal/mol): -1991.515900665
Atomization free energy at 298.15 K (kcal/mol): -1825.285001511