Molecule SMILES: C1CC12CCOCC2=O
Rotational constants A, B, C (GHz): 2.53729, 1.64906, 1.131
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1096.2625
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -423.038427
Internal energy at 298.15 K (Hartree): -423.030448
Enthalpy at 298.15 K (Hartree): -423.029503
Free energy at 298.15 K (Hartree): -423.071141
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1869.4340247151
Atomization energy at 298.15 K (kcal/mol): -1881.314025103
Atomization enthalpy at 298.15 K (kcal/mol): -1891.982305612
Atomization free energy at 298.15 K (kcal/mol): -1740.451432292