Molecule SMILES: CCC(O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.45457, 1.0092, 0.93151
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1370.5764
Zero-point vibrational energy (Hartree): 0.180677
Internal energy at 0 K (Hartree): -424.19123
Internal energy at 298.15 K (Hartree): -424.181634
Enthalpy at 298.15 K (Hartree): -424.180689
Free energy at 298.15 K (Hartree): -424.225955
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1964.9766625281
Atomization energy at 298.15 K (kcal/mol): -1977.619086351
Atomization enthalpy at 298.15 K (kcal/mol): -1989.47335887
Atomization free energy at 298.15 K (kcal/mol): -1823.885028932