Molecule SMILES: OC12C3CC1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.08533, 1.56556, 1.30589
Dipole moment mu (Debye): 2.9497
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 996.9766
Zero-point vibrational energy (Hartree): 0.135715
Internal energy at 0 K (Hartree): -421.736061
Internal energy at 298.15 K (Hartree): -421.72883
Enthalpy at 298.15 K (Hartree): -421.727885
Free energy at 298.15 K (Hartree): -421.767394
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1680.0392583351
Atomization energy at 298.15 K (kcal/mol): -1690.6115299671
Atomization enthalpy at 298.15 K (kcal/mol): -1700.093818466
Atomization free energy at 298.15 K (kcal/mol): -1563.5610377551