Molecule SMILES: O=C1OCC2CC3C2C13
Rotational constants A, B, C (GHz): 2.86927, 1.84878, 1.41589
Dipole moment mu (Debye): 4.8152
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 930.9038
Zero-point vibrational energy (Hartree): 0.138861
Internal energy at 0 K (Hartree): -421.839628
Internal energy at 298.15 K (Hartree): -421.832972
Enthalpy at 298.15 K (Hartree): -421.832027
Free energy at 298.15 K (Hartree): -421.870652
Heat capacity at 298.15 K (cal/mol K): 26.84
Atomization energy at 0 K (kcal/mol): -1745.0284829381
Atomization energy at 298.15 K (kcal/mol): -1755.961572245
Atomization enthalpy at 298.15 K (kcal/mol): -1765.443860744
Atomization free energy at 298.15 K (kcal/mol): -1628.356362077