Molecule SMILES: O=C1C2CC3CC2C1O3
Rotational constants A, B, C (GHz): 3.28326, 1.70848, 1.62118
Dipole moment mu (Debye): 3.684
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 885.7217
Zero-point vibrational energy (Hartree): 0.139166
Internal energy at 0 K (Hartree): -421.84085
Internal energy at 298.15 K (Hartree): -421.834632
Enthalpy at 298.15 K (Hartree): -421.833687
Free energy at 298.15 K (Hartree): -421.871304
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1745.7952989361
Atomization energy at 298.15 K (kcal/mol): -1757.0032371851
Atomization enthalpy at 298.15 K (kcal/mol): -1766.485525684
Atomization free energy at 298.15 K (kcal/mol): -1628.7654979451