Molecule SMILES: O=C1CC23CCC(O2)C13
Rotational constants A, B, C (GHz): 3.85638, 1.48763, 1.32045
Dipole moment mu (Debye): 3.4219
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 978.7025
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -421.787997
Internal energy at 298.15 K (Hartree): -421.781258
Enthalpy at 298.15 K (Hartree): -421.780314
Free energy at 298.15 K (Hartree): -421.818929
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1712.6295657591
Atomization energy at 298.15 K (kcal/mol): -1723.510571819
Atomization enthalpy at 298.15 K (kcal/mol): -1732.993487827
Atomization free energy at 298.15 K (kcal/mol): -1595.8997140701