Molecule SMILES: CC1(O)C2(O)CCC12O
Rotational constants A, B, C (GHz): 1.88123, 1.65788, 1.6018
Dipole moment mu (Debye): 2.7289
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1033.2091
Zero-point vibrational energy (Hartree): 0.157153
Internal energy at 0 K (Hartree): -460.124896
Internal energy at 298.15 K (Hartree): -460.115824
Enthalpy at 298.15 K (Hartree): -460.11488
Free energy at 298.15 K (Hartree): -460.157637
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1787.0182476731
Atomization energy at 298.15 K (kcal/mol): -1798.211753215
Atomization enthalpy at 298.15 K (kcal/mol): -1808.8806612331
Atomization free energy at 298.15 K (kcal/mol): -1657.7965743211