Molecule SMILES: CC12OC3CC1CC3O2
Rotational constants A, B, C (GHz): 2.72878, 1.99082, 1.82618
Dipole moment mu (Debye): 1.9083
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 879.8497
Zero-point vibrational energy (Hartree): 0.162266
Internal energy at 0 K (Hartree): -423.030035
Internal energy at 298.15 K (Hartree): -423.023523
Enthalpy at 298.15 K (Hartree): -423.022579
Free energy at 298.15 K (Hartree): -423.060483
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1864.1679691871
Atomization energy at 298.15 K (kcal/mol): -1876.9685252781
Atomization enthalpy at 298.15 K (kcal/mol): -1887.637433296
Atomization free energy at 298.15 K (kcal/mol): -1733.7634413701