Molecule SMILES: CC1CC(=O)C11CCO1
Rotational constants A, B, C (GHz): 2.02003, 1.80111, 1.14621
Dipole moment mu (Debye): 3.3649
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1124.3251
Zero-point vibrational energy (Hartree): 0.157896
Internal energy at 0 K (Hartree): -423.016752
Internal energy at 298.15 K (Hartree): -423.00796
Enthalpy at 298.15 K (Hartree): -423.007015
Free energy at 298.15 K (Hartree): -423.050608
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1855.8327671401
Atomization energy at 298.15 K (kcal/mol): -1867.2026027111
Atomization enthalpy at 298.15 K (kcal/mol): -1877.8708832201
Atomization free energy at 298.15 K (kcal/mol): -1727.566789995